Results 321 to 330 of about 2,403,428 (390)

A journey toward the heaven of chemical fidelity of intermolecular force fields

WIREs Computational Molecular Science, 2022
Alongside the evolution of density functional theory into a new era led by the dispersion‐corrected hybrid density functional theory approaches, formulation of a new generation of intermolecular potentials has also taken the center stage.
Anto James, C. John, Ajay Melekamburath, Megha Rajeevan, R. Swathi   +4 more
semanticscholar   +1 more source

CLIFF: A component-based, machine-learned, intermolecular force field.

Journal of Chemical Physics, 2021
Computation of intermolecular interactions is a challenge in drug discovery because accurate ab initio techniques are too computationally expensive to be routinely applied to drug-protein models.
Jeffrey B. Schriber, D. R. Nascimento, Alexios Koutsoukas, Steven A. Spronk, D. Cheney, C. Sherrill   +5 more
semanticscholar   +1 more source

CONI-Net: Machine Learning of Separable Intermolecular Force Fields.

Journal of Chemical Theory and Computation, 2021
Noncovalent interactions (NCIs) play an essential role in soft matter and biomolecular simulations. The ab initio method symmetry-adapted perturbation theory allows a precise quantitative analysis of NCIs and offers an inherent energy decomposition ...
Manuel Konrad, W. Wenzel
semanticscholar   +1 more source

Intermolecular forces in biology

Quarterly Reviews of Biophysics, 2001
0. Abbreviations 1061. Introduction: overview of forces in biology 1081.1 Subtleties of biological forces and interactions 1081.2 Specific and non-specific forces and interactions 1131.3 van der Waals (VDW) forces 1141.4 Electrostatic and ’double-layer‘ forces (DLVO theory) 1221.4.1 Electrostatic and double-layer interactions at very small separation ...
Jacob N. Israelachvili, Deborah E. Leckband   +1 more
openaire   +3 more sources

A general intermolecular force field based on tight-binding quantum chemical calculations.

Journal of Chemical Physics, 2017
A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN ...
S. Grimme, Christoph Bannwarth, Eike Caldeweyher, Jana Pisarek, A. Hansen   +4 more
semanticscholar   +1 more source

Subpiconewton Intermolecular Force Microscopy

Biochemical and Biophysical Research Communications, 1997
We refined scanning probe force microscopy to improve the sensitivity of force detection and control of probe position. Force sensitivity was increased by incorporating a cantilever with very low stiffness, 0.1 pN/ nm, which is over 1000-fold more flexible than is typically used in conventional atomic force microscopy.
Makio Tokunaga, Takaaki Aoki, Michio Hiroshima, Kazuo Kitamura, Toshio Yanagida   +4 more
openaire   +3 more sources

INTERMOLECULAR FORCES OF MESOPHASES

2023
Source: Dissertation Abstracts International, Volume: 36-10, Section: B, page: 5064.
openaire   +1 more source

Intermolecular forces

Pure and Applied Chemistry, 1970
Abstract
openaire   +2 more sources

Force Generated by Two Kinesin Motors Depends on the Load Direction and Intermolecular Coupling.

Physical Review Letters, 2019
Kinesins are molecular motors that carry cellular cargoes. While the mechanics of single kinesins are well characterized experimentally, the behavior of multiple kinesins varies considerably among experiments.
H. Khataee, J. Howard
semanticscholar   +1 more source

Molecular Identification, Bond Order Discrimination, and Apparent Intermolecular Features in Atomic Force Microscopy Studied with a Charge Density Based Method.

ACS Nano, 2019
We introduce an efficient method to simulate high-resolution atomic force microscopy (HR-AFM) images with CO probes. Our model explicitly takes into account the charge densities of the sample and the probe for the calculation of the short-range (SR ...
M. Ellner, P. Pou, R. Pérez
semanticscholar   +1 more source