Coupling of mechanical deformation and electromagnetic fields in biological cells
The cell, as the most fundamental unit of life, is a microcosm of biology in which the
confluence of nearly all aspects of classical physics (mechanics, statistical physics …
confluence of nearly all aspects of classical physics (mechanics, statistical physics …
Machine learning and materials informatics approaches in the analysis of physical properties of carbon nanotubes: A review
LE Vivanco-Benavides, CL Martínez-González… - Computational Materials …, 2022 - Elsevier
Abstract Machine learning has proven to be technically flexible in recent years, which allows
it to be successfully implemented in problems in various areas of knowledge. Carbon …
it to be successfully implemented in problems in various areas of knowledge. Carbon …
Effects of thermostats/barostats on physical properties of liquids by molecular dynamics simulations
Q Ke, X Gong, S Liao, C Duan, L Li - Journal of Molecular Liquids, 2022 - Elsevier
Thermostats/barostats that maintain temperature/pressure as constant (on average) in
molecular dynamics (MD) simulations are essential for simulating isothermal-isochoric …
molecular dynamics (MD) simulations are essential for simulating isothermal-isochoric …
Systematic parametrization of divalent metal ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB water models
Divalent metal ions play important roles in biological and materials systems. Molecular
dynamics simulation is an efficient tool to investigate these systems at the microscopic level …
dynamics simulation is an efficient tool to investigate these systems at the microscopic level …
Polarisable force fields: what do they add in biomolecular simulations?
Highlights•Induced polarisation is an essential component of biomolecular interactions like
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …
Light-Augmented Multi-ion Interaction in MXene Membrane for Simultaneous Water Treatment and Osmotic Power Generation
J Xia, H Gao, S Pan, T Huang, L Zhang, K Sui, J Gao… - ACS …, 2023 - ACS Publications
The mixing of wastewater and natural water releases abundant osmotic energy. Harvesting
this energy could significantly reduce the energy and economic cost of water treatment …
this energy could significantly reduce the energy and economic cost of water treatment …
A physical derivation of high-flux ion transport in biological channel via quantum ion coherence
Y Wang, Y Hu, JP Guo, J Gao, B Song… - Nature …, 2024 - nature.com
Biological ion channels usually conduct the high-flux transport of 107~ 108 ions· s− 1;
however, the underlying mechanism is still lacking. Here, by applying the KcsA potassium …
however, the underlying mechanism is still lacking. Here, by applying the KcsA potassium …
Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling
O Fleetwood, L Delemotte - Biophysical Journal, 2021 - cell.com
G protein-coupled receptors (GPCRs) shift between inactive non-signalling states and active
signalling states, to which intracellular binding partners can bind. Extracellular binding of …
signalling states, to which intracellular binding partners can bind. Extracellular binding of …
Rational design of nonbonded point charge models for divalent metal cations with Lennard-Jones 12-6 potential
Exploring a metal-involved biochemical process at a molecular level often requires a
reliable description of metal properties in aqueous solution by classical nonbonded models …
reliable description of metal properties in aqueous solution by classical nonbonded models …
Structure of POPC lipid bilayers in OPLS3e force field
It is crucial for molecular dynamics simulations of biomembranes that the force field
parameters give a realistic model of the membrane behavior. In this study, we examined the …
parameters give a realistic model of the membrane behavior. In this study, we examined the …