Results 41 to 50 of about 2,313,045 (347)

Non-Covalent Interactions in Organic, Organometallic, and Inorganic Supramolecular Systems Relevant for Medicine, Materials Science, and Catalysis

Crystals, 2022
The structure, fundamental properties, and reactivity of chemical systems at various hierarchical levels of organization of matter is the paradigm of chemistry.
Alexander S. Novikov
doaj   +1 more source

PEP-FOLD4: a pH-dependent force field for peptide structure prediction in aqueous solution

Nucleic Acids Res., 2023
Accurate and fast structure prediction of peptides of less 40 amino acids in aqueous solution has many biological applications, but their conformations are pH- and salt concentration-dependent.
Julien Rey, S. Murail, S. J. D. Vries, P. Derreumaux, P. Tufféry   +4 more
semanticscholar   +1 more source

Atomic force microscopy shows that vaccinia topoisomerase IB generates filaments on DNA in a cooperative fashion [PDF]

, 2005
Type IB DNA topoisomerases cleave and rejoin one strand of the DNA duplex, allowing for the removal of supercoils generated during replication and transcription.
Dekker, Cees, Dekker, Nynke H., Holtzer, Laurent, Koster, Daniel A., Moreno-Herrero, Fernando, Shuman, Stewart   +5 more
core   +2 more sources

Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency [PDF]

, 2017
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules.
Bing Zhang (129), Danyan Li (4227661), Hongqian Guo (717916), Huibo Lian (3536363), Jiong Shi (362244), Junlong Zhuang (717913), Wei Wang (17594), Weimin Zhou (319086), Xuping Jiang (4227658), Yao Fu (386864)   +9 more
core   +2 more sources

Force field-inspired molecular representation learning for property prediction

Journal of Cheminformatics, 2023
Molecular representation learning is a crucial task to accelerate drug discovery and materials design. Graph neural networks (GNNs) have emerged as a promising approach to tackle this task.
Gao-Peng Ren, Yinong Yin, Kedi Wu, Yuchen He   +3 more
semanticscholar   +1 more source

Ten-dimensional wave packet simulations of methane scattering [PDF]

, 1998
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations.
A. P. J. Jansen, Burghgraef H., R. Milot
core   +3 more sources

Single-molecule force spectroscopy: A facile technique for studying the interactions between biomolecules and materials interfaces

Reviews in Analytical Chemistry, 2020
The quantification of the interactions between biomolecules and materials interfaces is crucial for design and synthesis functional hybrid bionanomaterials for materials science, nanotechnology, biosensor, biomedicine, tissue engineering, and other ...
Wang Li, Qian Yuhong, Sun Yantao, Liu Bin, Wei Gang   +4 more
doaj   +1 more source

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

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

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