The properties of water: Insights from quantum simulations
The properties of water play a central role in many phenomena of relevance to different
areas of science, including physics, chemistry, biology, geology, and climate research …
areas of science, including physics, chemistry, biology, geology, and climate research …
Recent advances in molecular dynamics simulation of the NASH geopolymer system: modeling, structural analysis, and dynamics
Geopolymer binders have attracted considerable attention in experimental research, in
which their formation mechanism, molecular structure types, and the evolution of their …
which their formation mechanism, molecular structure types, and the evolution of their …
An extensible interface for QM/MM molecular dynamics simulations with AMBER
We present an extensible interface between the AMBER molecular dynamics (MD) software
package and electronic structure software packages for quantum mechanical (QM) and …
package and electronic structure software packages for quantum mechanical (QM) and …
Structure and energetics of the hydronium hydration shells
O Markovitch, N Agmon - The Journal of Physical Chemistry A, 2007 - ACS Publications
Proton solvation and proton mobility are both subjects of great interest in chemistry and
biology. Here we have studied the hydration shells of H3O+ at temperatures ranging from …
biology. Here we have studied the hydration shells of H3O+ at temperatures ranging from …
Is the calcite–water interface understood? Direct comparisons of molecular dynamics simulations with specular X-ray reflectivity data
New insights into the understanding of calcite–water interface structure are obtained through
direct comparisons of multiple classical molecular dynamics (MD) simulations with high …
direct comparisons of multiple classical molecular dynamics (MD) simulations with high …
An accurate and simple quantum model for liquid water
The path-integral molecular dynamics and centroid molecular dynamics methods have been
applied to investigate the behavior of liquid water at ambient conditions starting from a …
applied to investigate the behavior of liquid water at ambient conditions starting from a …
Effect of temperature and water content on the shear viscosity of the ionic liquid 1-ethyl-3-methylimidazolium bis (trifluoromethanesulfonyl) imide as studied by …
Atomistic simulations are conducted to examine the dependence of the viscosity of 1-ethyl-3-
methylimidazolium bis (trifluoromethanesulfonyl) imide on temperature and water content. A …
methylimidazolium bis (trifluoromethanesulfonyl) imide on temperature and water content. A …
Combined QM/MM, machine learning path integral approach to compute free energy profiles and kinetic isotope effects in RNA cleavage reactions
We present a fast, accurate, and robust approach for determination of free energy profiles
and kinetic isotope effects for RNA 2′-O-transphosphorylation reactions with inclusion of …
and kinetic isotope effects for RNA 2′-O-transphosphorylation reactions with inclusion of …
Molecular dynamics insight of interaction between the functionalized-carbon nanotube and cancerous cell membrane in doxorubicin delivery
Background and objective: Doxorubicin (DOX) is a known anticancer drug which is widely
used in cancer therapy. Carbon nanotubes (CNTs) are among the most promising platforms …
used in cancer therapy. Carbon nanotubes (CNTs) are among the most promising platforms …
Surface wettability of basal surfaces of clay minerals: Insights from molecular dynamics simulation
L Zhang, X Lu, X Liu, K Yang, H Zhou - Energy & Fuels, 2016 - ACS Publications
Understanding the wettability of clay mineral surfaces is crucial for enhancing oil recovery,
investigating primary migration of hydrocarbon, and evaluating the performance of sealing …
investigating primary migration of hydrocarbon, and evaluating the performance of sealing …