Results 51 to 60 of about 2,372,774 (365)

Theory of mechanical unfolding of homopolymer globule: all-or-none transition in force-clamp mode vs phase coexistence in position-clamp mode

, 2012
Equilibrium mechanical unfolding of a globule formed by long flexible homopolymer chain collapsed in a poor solvent and subjected to an extensional force f (force-clamp mode) or extensional deformation D (position-clamp mode) is studied theoretically ...
Alexey A. Polotsky, Balescu R., Borgia A., Cooke R., Craig A., Elizaveta E. Smolyakova, Forman J. R., Grosberg A. Y., Halperin A., Halperin A., Landau L. D., Lifshitz I. M., Meglio A., Moffitt J. R., Neumann R. M., Oberhauser A. F., Polotsky A. A., Polotsky A. A., Polotsky A. A., Puchner E. M., Rayleigh L., Samori B., Schlierf M., Schrödinger E., Sinha S., Skvortsov A. M., Süzen M., Tatiana M. Birshtein, Williams M. C., Winkler R. G.   +29 more
core   +1 more source

Scaling of the dynamics of flexible Lennard-Jones chains. II. Effects of harmonic bonds [PDF]

, 1996
The previous paper [Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid bonds.
Veldhorst, Arno A., Dyre, Jeppe C., Schrøder, Thomas B.   +2 more
core   +5 more sources

Shigella IpaA mediates actin bundling through diffusible vinculin oligomers with activation imprint

Cell Reports, 2023
Summary: Upon activation, vinculin reinforces cytoskeletal anchorage during cell adhesion. Activating ligands classically disrupt intramolecular interactions between the vinculin head and tail domains that bind to actin filaments.
Cesar Valencia-Gallardo, Daniel-Isui Aguilar-Salvador, Hamed Khakzad, Benjamin Cocom-Chan, Charles Bou-Nader, Christophe Velours, Yosra Zarrouk, Christophe Le Clainche, Christian Malosse, Diogo Borges Lima, Nicole Quenech’Du, Bilal Mazhar, Sami Essid, Marc Fontecave, Atef Asnacios, Julia Chamot-Rooke, Lars Malmström, Guy Tran Van Nhieu   +17 more
doaj   +1 more source

A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids

Molecules, 2017
In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an ...
Huiying Chu, Xiangda Peng, Yan Li, Yuebin Zhang, Guohui Li   +4 more
doaj   +1 more source

Implementing Optogenetic Modulation in Mechanotransduction

Physical Review X, 2020
Molecular optogenetic switch systems are extensively employed as a powerful tool to spatially and temporally modulate a variety of signal transduction processes in cells.
Miao Yu, Shimin Le, Samuel Barnett, Zhenhuan Guo, Xueying Zhong, Pakorn Kanchanawong, Jie Yan   +6 more
doaj   +1 more source

Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

Condensed Matter Physics, 2021
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model.
V. Ravnik, B. Hribar-Lee, O. Pizio, M. Lukšič   +3 more
doaj   +1 more source

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model [PDF]

, 2008
An extension of the Anisotropic United Atoms intermolecular potential model is proposed for nitriles. The electrostatic part of the intermolecular potential is calculated using atomic charges obtained by a simple Mulliken population analysis.
A St-Amant, AHN Mousa, AZ Francesconi, AZ Panagiotopoulos, AZ Panagiotopoulos, AZ Panagiotopoulos, B Smit, Claude Mijoule, Corinne Lacaze-Dufaure, DA Kofke, E Bourasseau, E Bourasseau, E Bourasseau, E Goldstein, F Case, H Kratzke, HJ Bohm, HJ Bohm, HK Hansen, HL Williams, JJ Pablo De, JM Prausnitz, JP Perdew, JP Perdew, JP Perdew, JR Errington, M Hloucha, M Hloucha, MG Ahunbay, MG Martin, Mohamed Kamel Hadj-Kali, N Panagiotopoulos AZ Quirke, P Ungerer, Philippe Ungerer, R Bukowski, R Gani, S Horstmann, S Kranias, S Toxvaerd, S Toxvaerd, SH Vosko, SK Nath, Vincent Gerbaud, WJ Warowny, WL Jorgensen, WL Jorgensen, Xavier Joulia   +46 more
core   +3 more sources

On the zwitterionic nature of gas-phase peptides and protein ions. [PDF]

PLoS Computational Biology, 2010
Determining the total number of charged residues corresponding to a given value of net charge for peptides and proteins in gas phase is crucial for the interpretation of mass-spectrometry data, yet it is far from being understood.
Roberto Marchese, Rita Grandori, Paolo Carloni, Simone Raugei   +3 more
doaj   +1 more source

SAFT-γ force field for the simulation of molecular fluids: 8. hetero-group coarse-grained models of perfluoroalkylalkanes assessed with new vapour-liquid interfacial tension data [PDF]

, 2016
The air-liquid interfacial behaviour of linear perfluoroalkylalkanes (PFAAs) is reported through a combined experimental and computer simulation study.
Almedia, M, Filipe, E, Jackson, G, Lobanova, O, Morgado, P, Muller, EA   +5 more
core   +2 more sources

Visualizing Intramolecular Dynamics of Membrane Proteins

International Journal of Molecular Sciences, 2022
Membrane proteins play important roles in biological functions, with accompanying allosteric structure changes. Understanding intramolecular dynamics helps elucidate catalytic mechanisms and develop new drugs.
Tatsunari Ohkubo, Takaaki Shiina, Kayoko Kawaguchi, Daisuke Sasaki, Rena Inamasu, Yue Yang, Zhuoqi Li, Keizaburo Taninaka, Masaki Sakaguchi, Shoko Fujimura, H. Sekiguchi, M. Kuramochi, T. Arai, S. Tsuda, Y. Sasaki, K. Mio   +15 more
semanticscholar   +1 more source