Header logo is


2017


Thumb xl fig1
Active colloidal propulsion over a crystalline surface

Choudhury, U., Straube, A., Fischer, P., Gibbs, J., Höfling, F.

New Journal of Physics, 19, pages: 125010, December 2017 (article)

Abstract
We study both experimentally and theoretically the dynamics of chemically self-propelled Janus colloids moving atop a two-dimensional crystalline surface. The surface is a hexagonally close-packed monolayer of colloidal particles of the same size as the mobile one. The dynamics of the self-propelled colloid reflects the competition between hindered diffusion due to the periodic surface and enhanced diffusion due to active motion. Which contribution dominates depends on the propulsion strength, which can be systematically tuned by changing the concentration of a chemical fuel. The mean-square displacements obtained from the experiment exhibit enhanced diffusion at long lag times. Our experimental data are consistent with a Langevin model for the effectively two-dimensional translational motion of an active Brownian particle in a periodic potential, combining the confining effects of gravity and the crystalline surface with the free rotational diffusion of the colloid. Approximate analytical predictions are made for the mean-square displacement describing the crossover from free Brownian motion at short times to active diffusion at long times. The results are in semi-quantitative agreement with numerical results of a refined Langevin model that treats translational and rotational degrees of freedom on the same footing.

pf

link (url) DOI [BibTex]

2017


link (url) DOI [BibTex]


Thumb xl fig1
Wireless Acoustic-Surface Actuators for Miniaturized Endoscopes

Qiu, T., Adams, F., Palagi, S., Melde, K., Mark, A. G., Wetterauer, U., Miernik, A., Fischer, P.

ACS Applied Materials & Interfaces, 9(49):42536 - 42543, November 2017 (article)

Abstract
Endoscopy enables minimally invasive procedures in many medical fields, such as urology. However, current endoscopes are normally cable-driven, which limits their dexterity and makes them hard to miniaturize. Indeed current urological endoscopes have an outer diameter of about 3 mm and still only possess one bending degree of freedom. In this paper, we report a novel wireless actuation mechanism that increases the dexterity and that permits the miniaturization of a urological endoscope. The novel actuator consists of thin active surfaces that can be readily attached to any device and are wirelessly powered by ultrasound. The surfaces consist of two-dimensional arrays of micro-bubbles, which oscillate under ultrasound excitation and thereby generate an acoustic streaming force. Bubbles of different sizes are addressed by their unique resonance frequency, thus multiple degrees of freedom can readily be incorporated. Two active miniaturized devices (with a side length of around 1 mm) are demonstrated: a miniaturized mechanical arm that realizes two degrees of freedom, and a flexible endoscope prototype equipped with a camera at the tip. With the flexible endoscope, an active endoscopic examination is successfully performed in a rabbit bladder. This results show the potential medical applicability of surface actuators wirelessly powered by ultrasound penetrating through biological tissues.

pf

link (url) DOI Project Page [BibTex]

link (url) DOI Project Page [BibTex]


Thumb xl flamewebteaserwide
Learning a model of facial shape and expression from 4D scans

Li, T., Bolkart, T., Black, M. J., Li, H., Romero, J.

ACM Transactions on Graphics, 36(6):194:1-194:17, November 2017, Two first authors contributed equally (article)

Abstract
The field of 3D face modeling has a large gap between high-end and low-end methods. At the high end, the best facial animation is indistinguishable from real humans, but this comes at the cost of extensive manual labor. At the low end, face capture from consumer depth sensors relies on 3D face models that are not expressive enough to capture the variability in natural facial shape and expression. We seek a middle ground by learning a facial model from thousands of accurately aligned 3D scans. Our FLAME model (Faces Learned with an Articulated Model and Expressions) is designed to work with existing graphics software and be easy to fit to data. FLAME uses a linear shape space trained from 3800 scans of human heads. FLAME combines this linear shape space with an articulated jaw, neck, and eyeballs, pose-dependent corrective blendshapes, and additional global expression from 4D face sequences in the D3DFACS dataset along with additional 4D sequences.We accurately register a template mesh to the scan sequences and make the D3DFACS registrations available for research purposes. In total the model is trained from over 33, 000 scans. FLAME is low-dimensional but more expressive than the FaceWarehouse model and the Basel Face Model. We compare FLAME to these models by fitting them to static 3D scans and 4D sequences using the same optimization method. FLAME is significantly more accurate and is available for research purposes (http://flame.is.tue.mpg.de).

ps

data/model video code chumpy code tensorflow paper supplemental Project Page [BibTex]

data/model video code chumpy code tensorflow paper supplemental Project Page [BibTex]


Thumb xl molbert
Investigating Body Image Disturbance in Anorexia Nervosa Using Novel Biometric Figure Rating Scales: A Pilot Study

Mölbert, S. C., Thaler, A., Streuber, S., Black, M. J., Karnath, H., Zipfel, S., Mohler, B., Giel, K. E.

European Eating Disorders Review, 25(6):607-612, November 2017 (article)

Abstract
This study uses novel biometric figure rating scales (FRS) spanning body mass index (BMI) 13.8 to 32.2 kg/m2 and BMI 18 to 42 kg/m2. The aims of the study were (i) to compare FRS body weight dissatisfaction and perceptual distortion of women with anorexia nervosa (AN) to a community sample; (ii) how FRS parameters are associated with questionnaire body dissatisfaction, eating disorder symptoms and appearance comparison habits; and (iii) whether the weight spectrum of the FRS matters. Women with AN (n = 24) and a community sample of women (n = 104) selected their current and ideal body on the FRS and completed additional questionnaires. Women with AN accurately picked the body that aligned best with their actual weight in both FRS. Controls underestimated their BMI in the FRS 14–32 and were accurate in the FRS 18–42. In both FRS, women with AN desired a body close to their actual BMI and controls desired a thinner body. Our observations suggest that body image disturbance in AN is unlikely to be characterized by a visual perceptual disturbance, but rather by an idealization of underweight in conjunction with high body dissatisfaction. The weight spectrum of FRS can influence the accuracy of BMI estimation.

ps

publisher DOI Project Page [BibTex]


Thumb xl manoteaser
Embodied Hands: Modeling and Capturing Hands and Bodies Together

Romero, J., Tzionas, D., Black, M. J.

ACM Transactions on Graphics, (Proc. SIGGRAPH Asia), 36(6):245:1-245:17, 245:1–245:17, ACM, November 2017 (article)

Abstract
Humans move their hands and bodies together to communicate and solve tasks. Capturing and replicating such coordinated activity is critical for virtual characters that behave realistically. Surprisingly, most methods treat the 3D modeling and tracking of bodies and hands separately. Here we formulate a model of hands and bodies interacting together and fit it to full-body 4D sequences. When scanning or capturing the full body in 3D, hands are small and often partially occluded, making their shape and pose hard to recover. To cope with low-resolution, occlusion, and noise, we develop a new model called MANO (hand Model with Articulated and Non-rigid defOrmations). MANO is learned from around 1000 high-resolution 3D scans of hands of 31 subjects in a wide variety of hand poses. The model is realistic, low-dimensional, captures non-rigid shape changes with pose, is compatible with standard graphics packages, and can fit any human hand. MANO provides a compact mapping from hand poses to pose blend shape corrections and a linear manifold of pose synergies. We attach MANO to a standard parameterized 3D body shape model (SMPL), resulting in a fully articulated body and hand model (SMPL+H). We illustrate SMPL+H by fitting complex, natural, activities of subjects captured with a 4D scanner. The fitting is fully automatic and results in full body models that move naturally with detailed hand motions and a realism not seen before in full body performance capture. The models and data are freely available for research purposes at http://mano.is.tue.mpg.de.

ps

website youtube paper suppl video link (url) DOI Project Page [BibTex]

website youtube paper suppl video link (url) DOI Project Page [BibTex]


Thumb xl cover tro paper
An Online Scalable Approach to Unified Multirobot Cooperative Localization and Object Tracking

Ahmad, A., Lawless, G., Lima, P.

IEEE Transactions on Robotics (T-RO), 33, pages: 1184 - 1199, October 2017 (article)

Abstract
In this article we present a unified approach for multi-robot cooperative simultaneous localization and object tracking based on particle filters. Our approach is scalable with respect to the number of robots in the team. We introduce a method that reduces, from an exponential to a linear growth, the space and computation time requirements with respect to the number of robots in order to maintain a given level of accuracy in the full state estimation. Our method requires no increase in the number of particles with respect to the number of robots. However, in our method each particle represents a full state hypothesis, leading to the linear dependency on the number of robots of both space and time complexity. The derivation of the algorithm implementing our approach from a standard particle filter algorithm and its complexity analysis are presented. Through an extensive set of simulation experiments on a large number of randomized datasets, we demonstrate the correctness and efficacy of our approach. Through real robot experiments on a standardized open dataset of a team of four soccer playing robots tracking a ball, we evaluate our method's estimation accuracy with respect to the ground truth values. Through comparisons with other methods based on i) nonlinear least squares minimization and ii) joint extended Kalman filter, we further highlight our method's advantages. Finally, we also present a robustness test for our approach by evaluating it under scenarios of communication and vision failure in teammate robots.

ps

Published Version link (url) DOI [BibTex]

Published Version link (url) DOI [BibTex]


Thumb xl admi201770108 gra 0001 m
Active Acoustic Surfaces Enable the Propulsion of a Wireless Robot

Qiu, T., Palagi, S., Mark, A. G., Melde, K., Adams, F., Fischer, P.

Advanced Materials Interfaces, 4(21):1700933, September 2017 (article)

Abstract
A major challenge that prevents the miniaturization of mechanically actuated systems is the lack of suitable methods that permit the efficient transfer of power to small scales. Acoustic energy holds great potential, as it is wireless, penetrates deep into biological tissues, and the mechanical vibrations can be directly converted into directional forces. Recently, active acoustic surfaces are developed that consist of 2D arrays of microcavities holding microbubbles that can be excited with an external acoustic field. At resonance, the surfaces give rise to acoustic streaming and thus provide a highly directional propulsive force. Here, this study advances these wireless surface actuators by studying their force output as the size of the bubble-array is increased. In particular, a general method is reported to dramatically improve the propulsive force, demonstrating that the surface actuators are actually able to propel centimeter-scale devices. To prove the flexibility of the functional surfaces as wireless ready-to-attach actuator, a mobile mini-robot capable of propulsion in water along multiple directions is presented. This work paves the way toward effectively exploiting acoustic surfaces as a novel wireless actuation scheme at small scales.

pf

link (url) DOI Project Page [BibTex]


Thumb xl jeong et al 2017 advanced science
Corrosion-Protected Hybrid Nanoparticles

Jeong, H. H., Alarcon-Correa, M., Mark, A. G., Son, K., Lee, T., Fischer, P.

Advanced Science, 4(12):1700234, September 2017 (article)

Abstract
Nanoparticles composed of functional materials hold great promise for applications due to their unique electronic, optical, magnetic, and catalytic properties. However, a number of functional materials are not only difficult to fabricate at the nanoscale, but are also chemically unstable in solution. Hence, protecting nanoparticles from corrosion is a major challenge for those applications that require stability in aqueous solutions and biological fluids. Here, this study presents a generic scheme to grow hybrid 3D nanoparticles that are completely encapsulated by a nm thick protective shell. The method consists of vacuum-based growth and protection, and combines oblique physical vapor deposition with atomic layer deposition. It provides wide flexibility in the shape and composition of the nanoparticles, and the environments against which particles are protected. The work demonstrates the approach with multifunctional nanoparticles possessing ferromagnetic, plasmonic, and chiral properties. The present scheme allows nanocolloids, which immediately corrode without protection, to remain functional, at least for a week, in acidic solutions.

pf

link (url) DOI [BibTex]

link (url) DOI [BibTex]


Thumb xl comp 3e 00000 copy
Non-Equilibrium Assembly of Light-Activated Colloidal Mixtures

Singh, D. P., Choudhury, U., Fischer, P., Mark, A. G.

Advanced Materials, 29, pages: 1701328, June 2017, 32 (article)

Abstract
The collective phenomena exhibited by artificial active matter systems present novel routes to fabricating out-of-equilibrium microscale assemblies. Here, the crystallization of passive silica colloids into well-controlled 2D assemblies is shown, which is directed by a small number of self-propelled active colloids. The active colloids are titania–silica Janus particles that are propelled when illuminated by UV light. The strength of the attractive interaction and thus the extent of the assembled clusters can be regulated by the light intensity. A remarkably small number of the active colloids is sufficient to induce the assembly of the dynamic crystals. The approach produces rationally designed colloidal clusters and crystals with controllable sizes, shapes, and symmetries. This multicomponent active matter system offers the possibility of obtaining structures and assemblies that cannot be found in equilibrium systems.

pf

link (url) DOI [BibTex]


Thumb xl kim et al 2017 advanced materials
Nanodiamonds That Swim

Kim, J. T., Choudhury, U., Hyeon-Ho, J., Fischer, P.

Advanced Materials, 29(30):1701024, June 2017, Back Cover (article)

Abstract
Nanodiamonds are emerging as nanoscale quantum probes for bio-sensing and imaging. This necessitates the development of new methods to accurately manipulate their position and orientation in aqueous solutions. The realization of an “active” nanodiamond (ND) swimmer in fluids, composed of a ND crystal containing nitrogen vacancy centers and a light-driven self-thermophoretic micromotor, is reported. The swimmer is propelled by a local temperature gradient created by laser illumination on its metal-coated side. Its locomotion—from translational to rotational motion—is successfully controlled by shape-dependent hydrodynamic interactions. The precise engineering of the swimmer's geometry is achieved by self-assembly combined with physical vapor shadow growth. The optical addressability of the suspended ND swimmers is demonstrated by observing the electron spin resonance in the presence of magnetic fields. Active motion at the nanoscale enables new sensing capabilities combined with active transport including, potentially, in living organisms.

pf

link (url) DOI [BibTex]

link (url) DOI [BibTex]


Thumb xl toc image
Soft 3D-Printed Phantom of the Human Kidney with Collecting System

Adams, F., Qiu, T., Mark, A., Fritz, B., Kramer, L., Schlager, D., Wetterauer, U., Miernik, A., Fischer, P.

Ann. of Biomed. Eng., 45(4):963-972, April 2017 (article)

Abstract
Organ models are used for planning and simulation of operations, developing new surgical instruments, and training purposes. There is a substantial demand for in vitro organ phantoms, especially in urological surgery. Animal models and existing simulator systems poorly mimic the detailed morphology and the physical properties of human organs. In this paper, we report a novel fabrication process to make a human kidney phantom with realistic anatomical structures and physical properties. The detailed anatomical structure was directly acquired from high resolution CT data sets of human cadaveric kidneys. The soft phantoms were constructed using a novel technique that combines 3D wax printing and polymer molding. Anatomical details and material properties of the phantoms were validated in detail by CT scan, ultrasound, and endoscopy. CT reconstruction, ultrasound examination, and endoscopy showed that the designed phantom mimics a real kidney's detailed anatomy and correctly corresponds to the targeted human cadaver's upper urinary tract. Soft materials with a tensile modulus of 0.8-1.5 MPa as well as biocompatible hydrogels were used to mimic human kidney tissues. We developed a method of constructing 3D organ models from medical imaging data using a 3D wax printing and molding process. This method is cost-effective means for obtaining a reproducible and robust model suitable for surgical simulation and training purposes.

pf

DOI Project Page [BibTex]

DOI Project Page [BibTex]


Thumb xl toc image
Pattern formation and collective effects in populations of magnetic microswimmers

Vach, P. J., (Walker) Schamel, D., Fischer, P., Fratzl, P., Faivre, D.

J. of Phys. D: Appl. Phys., 50(11):11LT03, Febuary 2017 (article)

Abstract
Self-propelled particles are one prototype of synthetic active matter used to understand complex biological processes, such as the coordination of movement in bacterial colonies or schools of fishes. Collective patterns such as clusters were observed for such systems, reproducing features of biological organization. However, one limitation of this model is that the synthetic assemblies are made of identical individuals. Here we introduce an active system based on magnetic particles at colloidal scales. We use identical but also randomly-shaped magnetic micropropellers and show that they exhibit dynamic and reversible pattern formation.

pf

DOI [BibTex]

DOI [BibTex]


Thumb xl toc image
On-chip enzymatic microbiofuel cell-powered integrated circuits

Mark, A. G., Suraniti, E., Roche, J., Richter, H., Kuhn, A., Mano, N., Fischer, P.

Lab on a Chip, 17(10):1761-1768, Febuary 2017, Recent HOT Article (article)

Abstract
A variety of diagnostic and therapeutic medical technologies rely on long term implantation of an electronic device to monitor or regulate a patient's condition. One proposed approach to powering these devices is to use a biofuel cell to convert the chemical energy from blood nutrients into electrical current to supply the electronics. We present here an enzymatic microbiofuel cell whose electrodes are directly integrated into a digital electronic circuit. Glucose oxidizing and oxygen reducing enzymes are immobilized on microelectrodes of an application specific integrated circuit (ASIC) using redox hydrogels to produce an enzymatic biofuel cell, capable of harvesting electrical power from just a single droplet of 5 mM glucose solution. Optimisation of the fuel cell voltage and power to match the requirements of the electronics allow self-powered operation of the on-board digital circuitry. This study represents a step towards implantable self-powered electronic devices that gather their energy from physiological fluids.

Recent HOT Article.

pf

DOI [BibTex]

DOI [BibTex]


Thumb xl toc image
Strong Rotational Anisotropies Affect Nonlinear Chiral Metamaterials

Hooper, D. C., Mark, A. G., Kuppe, C., Collins, J. T., Fischer, P., Valev, V. K.

Advanced Materials, 29(13):1605110, January 2017 (article)

Abstract
Masked by rotational anisotropies, the nonlinear chiroptical response of a metamaterial is initially completely inaccessible. Upon rotating the sample the chiral information emerges. These results highlight the need for a general method to extract the true chiral contributions to the nonlinear optical signal, which would be hugely valuable in the present context of increasingly complex chiral meta/nanomaterials.

pf

DOI [BibTex]

DOI [BibTex]


Thumb xl early stopping teaser
Early Stopping Without a Validation Set

Mahsereci, M., Balles, L., Lassner, C., Hennig, P.

arXiv preprint arXiv:1703.09580, 2017 (article)

Abstract
Early stopping is a widely used technique to prevent poor generalization performance when training an over-expressive model by means of gradient-based optimization. To find a good point to halt the optimizer, a common practice is to split the dataset into a training and a smaller validation set to obtain an ongoing estimate of the generalization performance. In this paper we propose a novel early stopping criterion which is based on fast-to-compute, local statistics of the computed gradients and entirely removes the need for a held-out validation set. Our experiments show that this is a viable approach in the setting of least-squares and logistic regression as well as neural networks.

ps pn

link (url) Project Page Project Page [BibTex]


Thumb xl web image
Data-Driven Physics for Human Soft Tissue Animation

Kim, M., Pons-Moll, G., Pujades, S., Bang, S., Kim, J., Black, M. J., Lee, S.

ACM Transactions on Graphics, (Proc. SIGGRAPH), 36(4):54:1-54:12, 2017 (article)

Abstract
Data driven models of human poses and soft-tissue deformations can produce very realistic results, but they only model the visible surface of the human body and cannot create skin deformation due to interactions with the environment. Physical simulations can generalize to external forces, but their parameters are difficult to control. In this paper, we present a layered volumetric human body model learned from data. Our model is composed of a data-driven inner layer and a physics-based external layer. The inner layer is driven with a volumetric statistical body model (VSMPL). The soft tissue layer consists of a tetrahedral mesh that is driven using the finite element method (FEM). Model parameters, namely the segmentation of the body into layers and the soft tissue elasticity, are learned directly from 4D registrations of humans exhibiting soft tissue deformations. The learned two layer model is a realistic full-body avatar that generalizes to novel motions and external forces. Experiments show that the resulting avatars produce realistic results on held out sequences and react to external forces. Moreover, the model supports the retargeting of physical properties from one avatar when they share the same topology.

ps

video paper link (url) Project Page [BibTex]

video paper link (url) Project Page [BibTex]


Thumb xl web teaser eg
Sparse Inertial Poser: Automatic 3D Human Pose Estimation from Sparse IMUs

(Best Paper, Eurographics 2017)

Marcard, T. V., Rosenhahn, B., Black, M., Pons-Moll, G.

Computer Graphics Forum 36(2), Proceedings of the 38th Annual Conference of the European Association for Computer Graphics (Eurographics), pages: 349-360 , 2017 (article)

Abstract
We address the problem of making human motion capture in the wild more practical by using a small set of inertial sensors attached to the body. Since the problem is heavily under-constrained, previous methods either use a large number of sensors, which is intrusive, or they require additional video input. We take a different approach and constrain the problem by: (i) making use of a realistic statistical body model that includes anthropometric constraints and (ii) using a joint optimization framework to fit the model to orientation and acceleration measurements over multiple frames. The resulting tracker Sparse Inertial Poser (SIP) enables motion capture using only 6 sensors (attached to the wrists, lower legs, back and head) and works for arbitrary human motions. Experiments on the recently released TNT15 dataset show that, using the same number of sensors, SIP achieves higher accuracy than the dataset baseline without using any video data. We further demonstrate the effectiveness of SIP on newly recorded challenging motions in outdoor scenarios such as climbing or jumping over a wall

ps

video pdf Project Page [BibTex]

video pdf Project Page [BibTex]


Thumb xl pami 2017 teaser
Efficient 2D and 3D Facade Segmentation using Auto-Context

Gadde, R., Jampani, V., Marlet, R., Gehler, P.

IEEE Transactions on Pattern Analysis and Machine Intelligence, 2017 (article)

Abstract
This paper introduces a fast and efficient segmentation technique for 2D images and 3D point clouds of building facades. Facades of buildings are highly structured and consequently most methods that have been proposed for this problem aim to make use of this strong prior information. Contrary to most prior work, we are describing a system that is almost domain independent and consists of standard segmentation methods. We train a sequence of boosted decision trees using auto-context features. This is learned using stacked generalization. We find that this technique performs better, or comparable with all previous published methods and present empirical results on all available 2D and 3D facade benchmark datasets. The proposed method is simple to implement, easy to extend, and very efficient at test-time inference.

ps

arXiv Project Page [BibTex]

arXiv Project Page [BibTex]


Thumb xl web image
ClothCap: Seamless 4D Clothing Capture and Retargeting

Pons-Moll, G., Pujades, S., Hu, S., Black, M.

ACM Transactions on Graphics, (Proc. SIGGRAPH), 36(4):73:1-73:15, ACM, New York, NY, USA, 2017, Two first authors contributed equally (article)

Abstract
Designing and simulating realistic clothing is challenging and, while several methods have addressed the capture of clothing from 3D scans, previous methods have been limited to single garments and simple motions, lack detail, or require specialized texture patterns. Here we address the problem of capturing regular clothing on fully dressed people in motion. People typically wear multiple pieces of clothing at a time. To estimate the shape of such clothing, track it over time, and render it believably, each garment must be segmented from the others and the body. Our ClothCap approach uses a new multi-part 3D model of clothed bodies, automatically segments each piece of clothing, estimates the naked body shape and pose under the clothing, and tracks the 3D deformations of the clothing over time. We estimate the garments and their motion from 4D scans; that is, high-resolution 3D scans of the subject in motion at 60 fps. The model allows us to capture a clothed person in motion, extract their clothing, and retarget the clothing to new body shapes. ClothCap provides a step towards virtual try-on with a technology for capturing, modeling, and analyzing clothing in motion.

ps

video project_page paper link (url) DOI Project Page Project Page [BibTex]

video project_page paper link (url) DOI Project Page Project Page [BibTex]

1998


Thumb xl toc image
Surface second-order nonlinear optical activity

Fischer, P., Buckingham, A.

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 15(12):2951-2957, 1998 (article)

Abstract
Following the recent observation of a large second-harmonic intensity difference from a monolayer of chiral molecules with left and right circularly polarized light, the scattering theory is generalized and extended to predict linear and circular intensity differences for the more Versatile sum-frequency spectroscopy. Estimates indicate that intensity differences should be detectable for a typical experimental arrangement. The second-order nonlinear surface susceptibility tensor is given for different surface point groups in the electric dipole approximation; it is shown that nonlinear optical activity phenomena unambiguously probe molecular chirality only for molecular monolayers that are symmetric about the normal. Other surface symmetries can give rise to intensity differences from monolayers composed of achiral molecules. A water surface is predicted to show Linear and nonlinear optical activity in the presence of an electric field parallel to the surface. (C) 1998 Optical Society of America {[}S0740-3224(98)01311-3] OCIS codes: 190.0190, 190.4350, 240.6490.

pf

DOI [BibTex]

1998


DOI [BibTex]


Thumb xl toc image
Linear electro-optic effect in optically active liquids

Buckingham, A., Fischer, P.

CHEMICAL PHYSICS LETTERS, 297(3-4):239-246, 1998 (article)

Abstract
A linear effect of an electrostatic field F on the intensity of sum- and difference-frequency generation in a chiral liquid is predicted. It arises in the electric dipole approximation. The effect changes sign with the enantiomer and on reversing the direction of the electrostatic field. The sum-frequency generator chi(alpha beta gamma)((2)) (-omega(3);omega(1),omega(2)), where omega(3) = omega(1) + omega(2), and the electric field-induced sum-frequency generator chi(alpha beta gamma delta)((3))(-omega(3);omega(1),omega(2),0)F-delta interfere and their contributions to the scattering power can be distinguished. Encouraging predictions are given for a typical experimental arrangement. (C) 1998 Elsevier Science B.V. All rights reserved.

pf

DOI [BibTex]

DOI [BibTex]


Thumb xl toc image
Monolayers of hexadecyltrimethylammonium p-tosylate at the air-water interface. 1. Sum-frequency spectroscopy

Bell, G., Li, Z., Bain, C., Fischer, P., Duffy, D.

JOURNAL OF PHYSICAL CHEMISTRY B, 102(47):9461-9472, 1998 (article)

Abstract
Sum-frequency vibrational spectroscopy has been used to determine the structure of monolayers of the cationic surfactant, hexadecyltrimethylammonium p-tosylate (C(16)TA(+)Ts(-)), at the surface of water. Selective deuteration of the cation or the anion allowed the separate detection of sum-frequency spectra of the surfactant and of counterions that are bound to the monolayer. The p-tosylate ions an oriented with their methyl groups pointing away from the aqueous subphase and with the C-2 axis tilted, on average, by 30-40 degrees from the surface normal. The vibrational spectra of C(16)TA(+) indicate that the number of gauche defects in the monolayer does not change dramatically when bromide counterions are replaced by p-tosylate. The ends of the hydrocarbon chains of C16TA+ are, however, tilted much further from the surface normal in the presence of p-tosylate than in the presence of bromide. A quantitative analysis of the sum-frequency spectra requires a knowledge of the molecular hyperpolarizability tensor: the role of ab initio calculations and Raman spectroscopy in determining the components of this tensor is discussed.

pf

DOI [BibTex]

DOI [BibTex]


Thumb xl toc image
Ultraviolet resonance Raman study of drug binding in dihydrofolate reductase, gyrase, and catechol O-methyltransferase

Couling, V., Fischer, P., Klenerman, D., Huber, W.

BIOPHYSICAL JOURNAL, 75(2):1097-1106, 1998 (article)

Abstract
This paper presents a study of the use of ultraviolet resonance Raman (UVRR) spectroscopic methods as a means of elucidating aspects of drug-protein interactions. Some of the RR vibrational bands of the aromatic amino acids tyrosine and tryptophan are sensitive to the microenvironment, and the use of UV excitation radiation allows selective enhancement of the spectral features of the aromatic amino acids, enabling observation specifically of their change in microenvironment upon drug binding. The three drug-protein systems investigated in this study are dihydrofolate reductase with its inhibitor trimethoprim, gyrase with novobiocin, and catechol O-methyltransferase with dinitrocatechol. It is demonstrated that UVRR spectroscopy has adequate sensitivity to be a useful means of detecting drug-protein interactions in those systems for which the electronic absorption of the aromatic amino acids changes because of hydrogen bonding and/or possible dipole-dipole and dipole-polarizability interactions with the ligand.

pf

DOI [BibTex]

DOI [BibTex]