scholarly journals Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange

2011 ◽  
Vol 7 (8) ◽  
pp. 2617-2629 ◽  
Author(s):  
Jason A. Wallace ◽  
Jana K. Shen
Keyword(s):  
Molecular Dynamics ◽  
Replica Exchange ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Constant Ph Molecular Dynamics

scholarly journals Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism

2014 ◽  
Vol 82 (7) ◽  
pp. 1319-1331 ◽  
Author(s):  
Garrett B. Goh ◽  
Benjamin S. Hulbert ◽  
Huiqing Zhou ◽  
Charles L. Brooks
Keyword(s):  
Molecular Dynamics ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Constant Ph Molecular Dynamics

scholarly journals Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides

2020 ◽  
Vol 16 (4) ◽  
pp. 2561-2569 ◽  
Author(s):  
Plamen Dobrev ◽  
Sahithya Phani Babu Vemulapalli ◽  
Nilamoni Nath ◽  
Christian Griesinger ◽  
Helmut Grubmüller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Constant Ph Molecular Dynamics

scholarly journals Application of Explicit-Solvent Constant ph Molecular Dynamics to Proteins

2013 ◽  
Vol 104 (2) ◽  
pp. 508a
Author(s):  
Wei Chen ◽  
Jason A. Wallace ◽  
Zhi Yue ◽  
Jana K. Shen
Keyword(s):  
Molecular Dynamics ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Constant Ph Molecular Dynamics

scholarly journals Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

2011 ◽  
Vol 7 (6) ◽  
pp. 1962-1978 ◽  
Author(s):  
Serena Donnini ◽  
Florian Tegeler ◽  
Gerrit Groenhof ◽  
Helmut Grubmüller
Keyword(s):  
Molecular Dynamics ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Constant Ph Molecular Dynamics

scholarly journals Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides

2020 ◽  
Vol 118 (3) ◽  
pp. 140a
Author(s):  
Plamen N. Dobrev ◽  
Sahithya Vemulapalli ◽  
Nilamoni Nath ◽  
Christian Griesinger ◽  
Helmut Grubmueller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Constant Ph Molecular Dynamics

scholarly journals Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

2014 ◽  
Vol 10 (7) ◽  
pp. 2738-2750 ◽  
Author(s):  
Juyong Lee ◽  
Benjamin T. Miller ◽  
Ana Damjanović ◽  
Bernard R. Brooks
Keyword(s):  
Molecular Dynamics ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Constant Ph Molecular Dynamics

scholarly journals Correction to Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

2013 ◽  
Vol 9 (7) ◽  
pp. 3261-3261 ◽  
Author(s):  
Serena Donnini ◽  
Florian Tegeler ◽  
Gerrit Groenhof ◽  
Helmut Grubmüller
Keyword(s):  
Molecular Dynamics ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Constant Ph Molecular Dynamics
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