A quantitative study on the approximation error and speed-up of the multi-scale MCMC (Monte Carlo Markov chain) method for molecular dynamics

Molecular dynamics simulations of oil recovery from dolomite slit nanopores enhanced by CO2 and N2 injection

(2022) Huiying Guo et al.   Advances in Geo-Energy Research

Thermodynamics-Informed Neural Network (TINN) for Phase Equilibrium Calculations Considering Capillary Pressure

(2021) Tao Zhang et al.   Energies

Fusion mechanism of 2019-nCoV and fusion inhibitors targeting HR1 domain in spike protein

(2020) Shuai Xia et al.   Cellular & Molecular Immunology

Adsorption behaviors of shale oil in kerogen slit by molecular simulation

(2020) Yongfei Yang et al.   CHEMICAL ENGINEERING JOURNAL

Study of liquid-liquid two-phase flow in hydrophilic nanochannels by molecular simulations and theoretical modeling

(2020) Shiyuan Zhan et al.   CHEMICAL ENGINEERING JOURNAL

A coupled Lattice Boltzmann approach to simulate gas flow and transport in shale reservoirs with dynamic sorption

(2019) Tao Zhang et al.   FUEL

Recovery mechanisms of hydrocarbon mixtures in organic and inorganic nanopores during pressure drawdown and CO2 injection from molecular perspectives

(2019) Mingshan Zhang et al.   CHEMICAL ENGINEERING JOURNAL

Methane surface diffusion capacity in carbon-based capillary with application to organic-rich shale gas reservoir

(2018) Wenhui Song et al.   CHEMICAL ENGINEERING JOURNAL

Flow Mechanism and Simulation Approaches for Shale Gas Reservoirs: A Review

(2018) Tao Zhang et al.   TRANSPORT IN POROUS MEDIA

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

(2018) Veronica Salmaso et al.   Frontiers in Pharmacology

A new class of enhanced kinetic sampling methods for building Markov state models

(2017) Arti Bhoutekar et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating rare events and building kinetic Monte Carlo models using temperature programmed molecular dynamics

(2017) Abhijit Chatterjee   JOURNAL OF MATERIALS RESEARCH

Breakdown of Fast Mass Transport of Methane through Calcite Nanopores

(2016) Sen Wang et al.   Journal of Physical Chemistry C

Assessing the accuracy of physical models used in protein-folding simulations: quantitative evidence from long molecular dynamics simulations

(2014) Stefano Piana et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Accuracy of a Markov state model generated by searching for basin escape pathways

(2013) Vijesh J. Bhute et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, molecular dynamics and phase-field simulations

(2012) David Molnar et al.   ACTA MATERIALIA

State-Transition Modeling

(2012) Uwe Siebert et al.   MEDICAL DECISION MAKING

Protein folding in the cell: challenges and progress

(2010) Anne Gershenson et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Chaotic billiard lasers

(2010) A. Douglas Stone   NATURE

Challenges in protein-folding simulations

(2010) Peter L. Freddolino et al.   Nature Physics

Long-timescale molecular dynamics simulations of protein structure and function

(2009) John L Klepeis et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive

(2008) Yunfeng Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B