free energy computation Latest Research Papers

Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00221 ◽

2021 ◽

Author(s):

Dmitrii M. Nikolaev ◽

Madushanka Manathunga ◽

Yoelvis Orozco-Gonzalez ◽

Andrey A. Shtyrov ◽

Yansel Omar Guerrero Martínez ◽

...

Keyword(s):

Free Energy ◽

Configuration Model ◽

Energy Computation ◽

Free Energy Computation

DeepBAR: A Fast and Exact Method for Binding Free Energy Computation

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c00189 ◽

2021 ◽

Vol 12 (10) ◽

pp. 2509-2515

Author(s):

Xinqiang Ding ◽

Bin Zhang

Keyword(s):

Free Energy ◽

Binding Free Energy ◽

Exact Method ◽

Energy Computation ◽

Free Energy Computation

Free Energy Computation of Particles with Membrane-Mediated Interactions Via Langevin Dynamics

SSRN Electronic Journal ◽

10.2139/ssrn.3973407 ◽

2021 ◽

Author(s):

Tobias Kies ◽

Carsten Gräser ◽

Luigi Delle Site ◽

Ralf Kornhuber

Keyword(s):

Free Energy ◽

Langevin Dynamics ◽

Energy Computation ◽

Free Energy Computation

Approximate Optimal Controls via Instanton Expansion for Low Temperature Free Energy Computation

Multiscale Modeling and Simulation ◽

10.1137/20m1385809 ◽

2021 ◽

Vol 19 (3) ◽

pp. 1310-1332

Author(s):

Grégoire Ferré ◽

Tobias Grafke

Keyword(s):

Free Energy ◽

Low Temperature ◽

Optimal Controls ◽

Energy Computation ◽

Free Energy Computation

Effect of conformational flexibility of protein-ligand binding free energy computation and its significance in predicting mutation-induced drug sensitivity changes in oncogenic kinases

10.1021/scimeetings.0c06667 ◽

2020 ◽

Author(s):

Yasushi Okuno ◽

Mitsugu Araki

Keyword(s):

Free Energy ◽

Ligand Binding ◽

Drug Sensitivity ◽

Binding Free Energy ◽

Conformational Flexibility ◽

Sensitivity Changes ◽

Energy Computation ◽

Free Energy Computation

Protein-drug binding free energy computation incorporating protein flexibility and its significance in predicting mutation-induced drug resistance in oncogenic kinases

10.1021/scimeetings.0c04059 ◽

2020 ◽

Author(s):

Mitsugu Araki ◽

Yasushi Okuno

Keyword(s):

Drug Resistance ◽

Free Energy ◽

Binding Free Energy ◽

Protein Flexibility ◽

Drug Binding ◽

Protein Drug ◽

Energy Computation ◽

Free Energy Computation

Protein-drug binding free energy computation incorporating protein flexibility and its significance in predicting mutation-induced drug resistance in oncogenic kinases

10.1021/scimeetings.0c04058 ◽

2020 ◽

Author(s):

Mitsugu Araki ◽

Yasushi Okuno

Keyword(s):

Drug Resistance ◽

Free Energy ◽

Binding Free Energy ◽

Protein Flexibility ◽

Drug Binding ◽

Protein Drug ◽

Energy Computation ◽

Free Energy Computation

Chain-Increment Method for Free-Energy Computation of a Polymer with All-Atom Molecular Simulations

Macromolecules ◽

10.1021/acs.macromol.9b01952 ◽

2020 ◽

Vol 53 (3) ◽

pp. 775-788

Author(s):

Kazuo Yamada ◽

Nobuyuki Matubayasi

Keyword(s):

Free Energy ◽

Molecular Simulations ◽

Energy Computation ◽

Free Energy Computation

Molecular Mechanism of Resistance to Kinase Inhibitors Clarified by a Binding Free Energy Computation Method and Its Improvement by Incorporating Protein Flexibility

Biophysical Journal ◽

10.1016/j.bpj.2017.11.361 ◽

2018 ◽

Vol 114 (3) ◽

pp. 56a

Author(s):

Mitsugu Araki ◽

Yasushi Okuno

Keyword(s):

Free Energy ◽

Molecular Mechanism ◽

Kinase Inhibitors ◽

Binding Free Energy ◽

Protein Flexibility ◽

Computation Method ◽

Mechanism Of Resistance ◽

Energy Computation ◽

Free Energy Computation

Investigation of Inhibitory Potency of BHQ Derivatives as SERCA Inhibitors to use as Potential Drugs as well as Tools to Study the SERCA Function: Binding Free Energy Computation using FEP/MD Simulations

Biophysical Journal ◽

10.1016/j.bpj.2015.11.2894 ◽

2016 ◽

Vol 110 (3) ◽

pp. 540a-541a

Author(s):

Manori Jayasinghe ◽

Qi Wang ◽

Andrew Schirmer ◽

George Stan

Keyword(s):

Free Energy ◽

Binding Free Energy ◽

Md Simulations ◽

Inhibitory Potency ◽

Energy Computation ◽

Free Energy Computation

free energy computation
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems

DeepBAR: A Fast and Exact Method for Binding Free Energy Computation

Free Energy Computation of Particles with Membrane-Mediated Interactions Via Langevin Dynamics

Approximate Optimal Controls via Instanton Expansion for Low Temperature Free Energy Computation

Effect of conformational flexibility of protein-ligand binding free energy computation and its significance in predicting mutation-induced drug sensitivity changes in oncogenic kinases

Protein-drug binding free energy computation incorporating protein flexibility and its significance in predicting mutation-induced drug resistance in oncogenic kinases

Protein-drug binding free energy computation incorporating protein flexibility and its significance in predicting mutation-induced drug resistance in oncogenic kinases

Chain-Increment Method for Free-Energy Computation of a Polymer with All-Atom Molecular Simulations

Molecular Mechanism of Resistance to Kinase Inhibitors Clarified by a Binding Free Energy Computation Method and Its Improvement by Incorporating Protein Flexibility

Investigation of Inhibitory Potency of BHQ Derivatives as SERCA Inhibitors to use as Potential Drugs as well as Tools to Study the SERCA Function: Binding Free Energy Computation using FEP/MD Simulations

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free energy computationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems

DeepBAR: A Fast and Exact Method for Binding Free Energy Computation

Free Energy Computation of Particles with Membrane-Mediated Interactions Via Langevin Dynamics

Approximate Optimal Controls via Instanton Expansion for Low Temperature Free Energy Computation

Effect of conformational flexibility of protein-ligand binding free energy computation and its significance in predicting mutation-induced drug sensitivity changes in oncogenic kinases

Protein-drug binding free energy computation incorporating protein flexibility and its significance in predicting mutation-induced drug resistance in oncogenic kinases

Protein-drug binding free energy computation incorporating protein flexibility and its significance in predicting mutation-induced drug resistance in oncogenic kinases

Chain-Increment Method for Free-Energy Computation of a Polymer with All-Atom Molecular Simulations

Molecular Mechanism of Resistance to Kinase Inhibitors Clarified by a Binding Free Energy Computation Method and Its Improvement by Incorporating Protein Flexibility

Investigation of Inhibitory Potency of BHQ Derivatives as SERCA Inhibitors to use as Potential Drugs as well as Tools to Study the SERCA Function: Binding Free Energy Computation using FEP/MD Simulations

free energy computation
Recently Published Documents