Molecular dynamics simulations of solutions at constant chemical potential (original) (raw)
Understanding Molecular Simulation: From Algorithm to Applications
Berend Smit
2001
View PDFchevron_right
Understanding Molecular Simulation: From Algorithms to Applications
Berend Smit
Physics Today, 1997
View PDFchevron_right
Urea parametrization for molecular dynamics simulations
Ana Caballero-Herrera
Journal of Molecular Structure: THEOCHEM, 2006
View PDFchevron_right
A Hamiltonian-Based Algorithm for Equilibrium Molecular Dynamics Simulation at Constant Chemical Potential
Johanna Mari Reyes
2006
View PDFchevron_right
Dominant Solvation Effects from the Primary Shell of Hydration Approximation for Molecular Dynamics Simulations
Benoit Roux
View PDFchevron_right
Molecular-dynamics simulations of interfaces between water and crystalline urea
Edo Boek
The Journal of Chemical Physics, 1992
View PDFchevron_right
Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems
Wanda Andreoni
Kluwer Academic Publishers eBooks, 2005
View PDFchevron_right
Non-equilibrium behaviour of equilibrium reservoirs in molecular simulations
Ale Garcia
International Journal for Numerical Methods in Fluids, 2005
View PDFchevron_right
Understanding Molecular Simulation���From Algorithms to Applications, volume 1 of Computational Science Series
Berend Smit
2002
View PDFchevron_right
Molecular Dynamics Simulations in Biology , Chemistry and Physics
K. Kadau
2003
View PDFchevron_right
Extending atomistic simulation timescale in solid/liquid systems: Crystal growth from solution by a parallel-replica dynamics and continuum hybrid method
Danny Perez
The Journal of Chemical Physics, 2014
View PDFchevron_right
Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations
Benoit Roux
View PDFchevron_right
Molecular dynamics simulations of aqueous urea solutions: Study of dimer stability and solution structure, and calculation of the total nitrogen radial distribution function GN(r)
Edo Boek
The Journal of Chemical Physics, 1993
View PDFchevron_right
Enhanced solvation force extrapolation for speeding up molecular dynamics simulations of complex biochemical liquids
Andriy Kovalenko
The Journal of Chemical Physics, 2019
View PDFchevron_right
Molecular Simulations as a Unifying Tool in Physics and Chemistry
Philippe Bopp
View PDFchevron_right
Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview
Alexey Onufriev
Annual Reports in Computational Chemistry, 2008
View PDFchevron_right
On the Reduction of Molecular Degrees of Freedom in Computer Simulations
Aatto Laaksonen
Lecture Notes in Physics, 2004
View PDFchevron_right
Grand canonical molecular dynamic simulations for polar and interfacial systems
Bjørn Kvamme
Journal of Molecular Liquids, 2004
View PDFchevron_right
Introduction to Molecular Dynamics Simulation
Kun Yue
View PDFchevron_right
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
Ngo My
Journal of Physical Chemistry B, 1998
View PDFchevron_right
9. Molecular Dynamics Simulations in Biology, Chemistry and Physics
Waheed Adeagbo
View PDFchevron_right
Introduction fo the molecular dynamic simulation
Cinthia Cevallos
View PDFchevron_right
Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics Simulations
Jens Kleinjung
Journal of Chemical Theory and Computation, 2012
View PDFchevron_right
First Principles Molecular Dynamics Simulation of Solution
Mauro Boero
View PDFchevron_right
Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites
Soroosh Pezeshki
Journal of Chemical Theory and Computation, 2014
View PDFchevron_right
Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties
Kurt Kremer
The Journal of Chemical Physics, 2015
View PDFchevron_right
A method of incorporating rate constants as kinetic constraints in molecular dynamics simulations
Faidon Brotzakis
Proceedings of the National Academy of Sciences, 2020
View PDFchevron_right
Molecular dynamics simulation of crystal water with X-ray constraints
J.Raul Grigera
International Journal of Quantum Chemistry, 1994
View PDFchevron_right
A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions
Sergiy Markutsya
The Journal of Chemical Physics, 2014
View PDFchevron_right
Combining molecular dynamics and chemical process simulation: the SPEAD model
Richard Elliott
Asia-Pacific Journal of Chemical Engineering, 2007
View PDFchevron_right
United-Atom Discrete Molecular Dynamics of Proteins Using Physics-Based Potentials
Modesto Orozco
Journal of Chemical Theory and Computation, 2008
View PDFchevron_right
Molecular dynamics simulations: advances and applications
Modesto Orozco
Advances and Applications in Bioinformatics and Chemistry, 2015
View PDFchevron_right
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
Julian Tirado-rives
Proceedings of the National Academy of Sciences of the United States of America, 2005
View PDFchevron_right
Evaluation of a fast implicit solvent model for molecular dynamics simulations
Amedeo Caflisch
Proteins: Structure, Function, and Genetics, 2001
View PDFchevron_right
Refinement of the primary hydration shell model for molecular dynamics simulations of large proteins
Matthias Buck
Journal of Computational Chemistry, 2009
View PDFchevron_right