Free volume hypothetical scanning molecular dynamics method for the absolute free energy of liquids

Ronald P. White; Hagai Meirovitch

doi:10.1063/1.2199529

Free volume hypothetical scanning molecular dynamics method for the absolute free energy of liquids

The Journal of Chemical Physics ◽

10.1063/1.2199529 ◽

2006 ◽

Vol 124 (20) ◽

pp. 204108 ◽

Cited By ~ 9

Author(s):

Ronald P. White ◽

Hagai Meirovitch

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Free Volume ◽

Molecular Dynamics Method ◽

The Absolute ◽

Dynamics Method

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Calculation of the entropy and free energy of peptides by molecular dynamics simulations using the hypothetical scanning molecular dynamics method

The Journal of Chemical Physics ◽

10.1063/1.2208608 ◽

2006 ◽

Vol 125 (2) ◽

pp. 024905 ◽

Cited By ~ 23

Author(s):

Srinath Cheluvaraja ◽

Hagai Meirovitch

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Molecular Dynamics Method ◽

Dynamics Simulations ◽

Dynamics Method

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Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b03277 ◽

2018 ◽

Vol 122 (41) ◽

pp. 9435-9442 ◽

Cited By ~ 16

Author(s):

Wei Jiang ◽

Jonathan Thirman ◽

Sunhwan Jo ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Method ◽

Replica Exchange ◽

Free Energy Perturbation ◽

Replica Exchange Molecular Dynamics ◽

Hamiltonian Replica Exchange ◽

Energy Perturbation ◽

Dynamics Method

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A Refined Free Energy Perturbation Hamiltonian Replica Exchange Molecular Dynamics Method for Absolute Binding Affinity Predictions

Biophysical Journal ◽

10.1016/j.bpj.2017.11.3639 ◽

2018 ◽

Vol 114 (3) ◽

pp. 675a

Author(s):

Wei Jiang

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Affinity ◽

Molecular Dynamics Method ◽

Replica Exchange ◽

Free Energy Perturbation ◽

Replica Exchange Molecular Dynamics ◽

Hamiltonian Replica Exchange ◽

Energy Perturbation ◽

Dynamics Method

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An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles

Molecular Simulation ◽

10.1080/08927020211977 ◽

2002 ◽

Vol 28 (1-2) ◽

pp. 91-112 ◽

Cited By ~ 51

Author(s):

Lula Rosso ◽

Mark E. Tuckerman

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Method ◽

Energy Profiles ◽

Dynamics Method ◽

Free Energy Profiles

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Nanoparticle thermal diffusion simulation in dense gases and fluids by the molecular dynamics method

Оптика атмосферы и океана ◽

10.15372/aoo20160610 ◽

2016 ◽

Vol 29 (6) ◽

Keyword(s):

Molecular Dynamics ◽

Thermal Diffusion ◽

Molecular Dynamics Method ◽

Dense Gases ◽

Diffusion Simulation ◽

Dynamics Method

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Study on Interactive Multi-resolution Molecular Dynamics Method

Journal of the Visualization Society of Japan ◽

10.3154/jvs.20.1supplement_43 ◽

2000 ◽

Vol 20 (1Supplement) ◽

pp. 43-46

Author(s):

Ken-ichi SAITOH ◽

Takashi DOI ◽

Masao KOMAYA ◽

Takehiko INABA

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Method ◽

Dynamics Method

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Modeling Nano-Metric Manufacturing Processes with Molecular Dynamics Method: A Review

Current Nanoscience ◽

10.2174/1573413712666160530122851 ◽

2016 ◽

Vol 13 (1) ◽

pp. 3-20 ◽

Cited By ~ 3

Author(s):

Nikolaos E. Karkalos ◽

Angelos P. Markopoulos

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Method ◽

Manufacturing Processes ◽

Dynamics Method

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Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101804 ◽

2020 ◽

pp. 101804 ◽

Cited By ~ 1

Author(s):

Liang Song ◽

Feng-Qi Zhao ◽

Si-Yu Xu ◽

Cai-Chao Ye ◽

Xue-Hai Ju

Keyword(s):

Molecular Dynamics ◽

Aluminum Hydride ◽

Structural Evolution ◽

Molecular Dynamics Method ◽

Dynamics Method

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Two-phase solid/liquid mixture of water/carbon nanotubes at the equilibration phase of atomic structures: Atomic value effects in a microchannel using the Molecular Dynamics method

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116820 ◽

2021 ◽

pp. 116820

Author(s):

Mostafa Naderi ◽

Arash Karimipour

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Liquid Mixture ◽

Molecular Dynamics Method ◽

Two Phase ◽

Atomic Structures ◽

Solid Liquid ◽

Dynamics Method

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A computational study of mixed-mode crack growth: Molecular dynamics method

10.1063/5.0036664 ◽

2020 ◽

Author(s):

L. V. Stepanova ◽

O. N. Belova

Keyword(s):

Molecular Dynamics ◽

Crack Growth ◽

Mixed Mode ◽

Computational Study ◽

Molecular Dynamics Method ◽

Mixed Mode Crack ◽

Dynamics Method

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