random acceleration molecular dynamics Latest Research Papers

A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

The Journal of Chemical Physics ◽

10.1063/5.0019088 ◽

2020 ◽

Vol 153 (12) ◽

pp. 125102

Author(s):

Daria B. Kokh ◽

Bernd Doser ◽

Stefan Richter ◽

Fabian Ormersbach ◽

Xingyi Cheng ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Fingerprint Analysis ◽

Ligand Dissociation ◽

Random Acceleration ◽

Random Acceleration Molecular Dynamics

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Unraveling the Unbinding Pathways of Products Formed in Catalytic Reactions Involved in SIRT1–3: A Random Acceleration Molecular Dynamics Simulation Study

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00513 ◽

2019 ◽

Vol 59 (10) ◽

pp. 4100-4115 ◽

Cited By ~ 2

Author(s):

Charuvaka Muvva ◽

N. Arul Murugan ◽

Venkata Surya Kumar Choutipalli ◽

Venkatesan Subramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Catalytic Reactions ◽

Dynamics Simulation ◽

Random Acceleration ◽

Random Acceleration Molecular Dynamics

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Faculty Opinions recommendation of Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.733253721.793557596 ◽

2019 ◽

Author(s):

Adrian Mulholland

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Drug Target ◽

Residence Times ◽

Random Acceleration ◽

Dynamics Simulations ◽

Random Acceleration Molecular Dynamics

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Faculty Opinions recommendation of Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.733253721.793557037 ◽

2019 ◽

Author(s):

Joanna Trylska

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Drug Target ◽

Residence Times ◽

Random Acceleration ◽

Dynamics Simulations ◽

Random Acceleration Molecular Dynamics

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Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00230 ◽

2018 ◽

Vol 14 (7) ◽

pp. 3859-3869 ◽

Cited By ~ 56

Author(s):

Daria B. Kokh ◽

Marta Amaral ◽

Joerg Bomke ◽

Ulrich Grädler ◽

Djordje Musil ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Drug Target ◽

Residence Times ◽

Random Acceleration ◽

Dynamics Simulations ◽

Random Acceleration Molecular Dynamics

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Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation

Journal of Molecular Modeling ◽

10.1007/s00894-016-3105-y ◽

2016 ◽

Vol 22 (10) ◽

Cited By ~ 1

Author(s):

Ya Liu ◽

GuoGang Tu ◽

XiaoPing Lai ◽

BinHai Kuang ◽

ShaoHua Li

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Aminopeptidase N ◽

Dynamics Simulation ◽

Ligand Dissociation ◽

Random Acceleration ◽

Random Acceleration Molecular Dynamics

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Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations

Molecular BioSystems ◽

10.1039/c4mb00037d ◽

2014 ◽

Vol 10 (7) ◽

pp. 1958 ◽

Cited By ~ 18

Author(s):

Qifeng Bai ◽

Danfeng Shi ◽

Yang Zhang ◽

Huanxiang Liu ◽

Xiaojun Yao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Corticotropin Releasing Factor ◽

Random Acceleration ◽

Dynamics Simulations ◽

Random Acceleration Molecular Dynamics

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Exploring Inhibitor Release Pathways in Histone Deacetylases Using Random Acceleration Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/ci200584f ◽

2012 ◽

Vol 52 (2) ◽

pp. 589-603 ◽

Cited By ~ 34

Author(s):

Subha Kalyaanamoorthy ◽

Yi-Ping Phoebe Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Histone Deacetylases ◽

Random Acceleration ◽

Dynamics Simulations ◽

Random Acceleration Molecular Dynamics

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Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored Using Classical and Random Acceleration Molecular Dynamics Simulations

Journal of Molecular Biology ◽

10.1016/j.jmb.2009.06.076 ◽

2009 ◽

Vol 392 (5) ◽

pp. 1339-1356 ◽

Cited By ~ 69

Author(s):

Martin Klvana ◽

Martina Pavlova ◽

Tana Koudelakova ◽

Radka Chaloupkova ◽

Pavel Dvorak ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Product Release ◽

Random Acceleration ◽

Dynamics Simulations ◽

Random Acceleration Molecular Dynamics

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random acceleration molecular dynamics
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

Unraveling the Unbinding Pathways of Products Formed in Catalytic Reactions Involved in SIRT1–3: A Random Acceleration Molecular Dynamics Simulation Study

Faculty Opinions recommendation of Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.

Faculty Opinions recommendation of Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations

Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation

Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations

Exploring Inhibitor Release Pathways in Histone Deacetylases Using Random Acceleration Molecular Dynamics Simulations

Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored Using Classical and Random Acceleration Molecular Dynamics Simulations

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random acceleration molecular dynamicsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

Unraveling the Unbinding Pathways of Products Formed in Catalytic Reactions Involved in SIRT1–3: A Random Acceleration Molecular Dynamics Simulation Study

Faculty Opinions recommendation of Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.

Faculty Opinions recommendation of Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations

Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation

Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations

Exploring Inhibitor Release Pathways in Histone Deacetylases Using Random Acceleration Molecular Dynamics Simulations

Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored Using Classical and Random Acceleration Molecular Dynamics Simulations

random acceleration molecular dynamics
Recently Published Documents