adaptive biasing force Latest Research Papers

Avoiding non-equilibrium effects in adaptive biasing force calculations

Molecular Simulation ◽

10.1080/08927022.2020.1775222 ◽

2020 ◽

pp. 1-5

Author(s):

Mengyao Miao ◽

Haohao Fu ◽

Hong Zhang ◽

Xueguang Shao ◽

Christophe Chipot ◽

...

Keyword(s):

Adaptive Biasing ◽

Adaptive Biasing Force ◽

Non Equilibrium

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Analysis of an Adaptive Biasing Force method based on self-interacting dynamics

Electronic Journal of Probability ◽

10.1214/20-ejp490 ◽

2020 ◽

Vol 25 (0) ◽

Author(s):

Michel Benaïm ◽

Charles-Edouard Bréhier ◽

Pierre Monmarché

Keyword(s):

Force Method ◽

Adaptive Biasing ◽

Adaptive Biasing Force

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Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b08594 ◽

2018 ◽

Vol 123 (2) ◽

pp. 1170-1184 ◽

Cited By ~ 2

Author(s):

Mohan Maruthi Sena ◽

Marimuthu Krishnan

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Mineral Water ◽

Simulation Studies ◽

Adaptive Biasing ◽

Adaptive Biasing Force ◽

Supercritical Carbon

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The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00032 ◽

2017 ◽

Vol 13 (4) ◽

pp. 1566-1576 ◽

Cited By ~ 18

Author(s):

Tanfeng Zhao ◽

Haohao Fu ◽

Tony Lelièvre ◽

Xueguang Shao ◽

Christophe Chipot ◽

...

Keyword(s):

Free Energy ◽

Free Energy Calculations ◽

Energy Calculations ◽

Adaptive Biasing ◽

Adaptive Biasing Force

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Variance Reduction Result for a Projected Adaptive Biasing Force Method

Computational Mathematics, Numerical Analysis and Applications - SEMA SIMAI Springer Series ◽

10.1007/978-3-319-49631-3_10 ◽

2017 ◽

pp. 221-227

Author(s):

Houssam AlRachid ◽

Tony Lelièvre

Keyword(s):

Variance Reduction ◽

Force Method ◽

Adaptive Biasing ◽

Adaptive Biasing Force

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Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b10055 ◽

2016 ◽

Vol 121 (15) ◽

pp. 3676-3685 ◽

Cited By ~ 38

Author(s):

Adrien Lesage ◽

Tony Lelièvre ◽

Gabriel Stoltz ◽

Jérôme Hénin

Keyword(s):

Free Energies ◽

Extended System ◽

Force Method ◽

Adaptive Biasing ◽

Adaptive Biasing Force

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Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00447 ◽

2016 ◽

Vol 12 (8) ◽

pp. 3506-3513 ◽

Cited By ~ 48

Author(s):

Haohao Fu ◽

Xueguang Shao ◽

Christophe Chipot ◽

Wensheng Cai

Keyword(s):

Free Energy ◽

Free Energy Calculations ◽

Energy Calculations ◽

Adaptive Biasing ◽

Adaptive Biasing Force

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Local and global solution for a nonlocal Fokker–Planck equation related to the adaptive biasing force process

Journal of Differential Equations ◽

10.1016/j.jde.2016.01.020 ◽

2016 ◽

Vol 260 (9) ◽

pp. 7032-7058 ◽

Cited By ~ 1

Author(s):

Houssam Alrachid ◽

Tony Lelièvre ◽

Raafat Talhouk

Keyword(s):

Global Solution ◽

Planck Equation ◽

Fokker Planck Equation ◽

Adaptive Biasing ◽

Adaptive Biasing Force ◽

Fokker Planck

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Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Investigation of CO2/H2O Mixtures Nanoconfined in Na-Montmorillonite

Chemistry of Materials ◽

10.1021/acs.chemmater.5b01855 ◽

2015 ◽

Vol 27 (20) ◽

pp. 6946-6959 ◽

Cited By ~ 32

Author(s):

Mohan Maruthi Sena ◽

Christin P. Morrow ◽

R. James Kirkpatrick ◽

Marimuthu Krishnan

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Mineral Water ◽

Adaptive Biasing ◽

Adaptive Biasing Force ◽

Supercritical Carbon

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Molecular Recognition of PPARγ by Kinase Cdk5/p25: Insights from a Combination of Protein–Protein Docking and Adaptive Biasing Force Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b04269 ◽

2015 ◽

Vol 119 (26) ◽

pp. 8330-8339 ◽

Cited By ~ 9

Author(s):

Melina Mottin ◽

Paulo C. T. Souza ◽

Munir S. Skaf

Keyword(s):

Molecular Recognition ◽

Protein Docking ◽

Adaptive Biasing ◽

Adaptive Biasing Force

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adaptive biasing force
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Avoiding non-equilibrium effects in adaptive biasing force calculations

Analysis of an Adaptive Biasing Force method based on self-interacting dynamics

Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations

Variance Reduction Result for a Projected Adaptive Biasing Force Method

Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations

Local and global solution for a nonlocal Fokker–Planck equation related to the adaptive biasing force process

Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Investigation of CO2/H2O Mixtures Nanoconfined in Na-Montmorillonite

Molecular Recognition of PPARγ by Kinase Cdk5/p25: Insights from a Combination of Protein–Protein Docking and Adaptive Biasing Force Simulations

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adaptive biasing forceRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Avoiding non-equilibrium effects in adaptive biasing force calculations

Analysis of an Adaptive Biasing Force method based on self-interacting dynamics

Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations

Variance Reduction Result for a Projected Adaptive Biasing Force Method

Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations

Local and global solution for a nonlocal Fokker–Planck equation related to the adaptive biasing force process

Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Investigation of CO2/H2O Mixtures Nanoconfined in Na-Montmorillonite

Molecular Recognition of PPARγ by Kinase Cdk5/p25: Insights from a Combination of Protein–Protein Docking and Adaptive Biasing Force Simulations

adaptive biasing force
Recently Published Documents