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Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
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Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

Cournia, Zoe ; Allen, Bryce ; Sherman, Woody

Journal of chemical information and modeling, 2017-12, Vol.57 (12), p.2911-2937 [Periódico revisado por pares]

United States: American Chemical Society

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2
The IDP-Specific Force Field ff14IDPSFF Improves the Conformer Sampling of Intrinsically Disordered Proteins
The IDP-Specific Force Field ff14IDPSFF Improves the Conformer Sampling of Intrinsically Disordered Proteins
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The IDP-Specific Force Field ff14IDPSFF Improves the Conformer Sampling of Intrinsically Disordered Proteins

Song, Dong ; Luo, Ray ; Chen, Hai-Feng

Journal of chemical information and modeling, 2017-05, Vol.57 (5), p.1166-1178 [Periódico revisado por pares]

United States: American Chemical Society

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3
Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction
Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction
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Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction

Sheridan, Robert P

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.783-790 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Kirchmair, Johannes ; Williamson, Mark J ; Tyzack, Jonathan D ; Tan, Lu ; Bond, Peter J ; Bender, Andreas ; Glen, Robert C

Journal of chemical information and modeling, 2012-03, Vol.52 (3), p.617-648 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets
Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets
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Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets

Todeschini, Roberto ; Consonni, Viviana ; Xiang, Hua ; Holliday, John ; Buscema, Massimo ; Willett, Peter

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.2884-2901 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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6
TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries
TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries
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TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries

Tubiana, Thibault ; Carvaillo, Jean-Charles ; Boulard, Yves ; Bressanelli, Stéphane

Journal of chemical information and modeling, 2018-11, Vol.58 (11), p.2178-2182 [Periódico revisado por pares]

United States: American Chemical Society

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7
Power and sample-size estimation for microbiome studies using pairwise distances and PERMANOVA
Power and sample-size estimation for microbiome studies using pairwise distances and PERMANOVA
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Power and sample-size estimation for microbiome studies using pairwise distances and PERMANOVA

Kelly, Brendan J ; Gross, Robert ; Bittinger, Kyle ; Sherrill-Mix, Scott ; Lewis, James D ; Collman, Ronald G ; Bushman, Frederic D ; Li, Hongzhe

Bioinformatics, 2015-08, Vol.31 (15), p.2461-2468 [Periódico revisado por pares]

England: Oxford University Press

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8
APSIM – Evolution towards a new generation of agricultural systems simulation
APSIM – Evolution towards a new generation of agricultural systems simulation
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APSIM – Evolution towards a new generation of agricultural systems simulation

Holzworth, Dean P. ; Huth, Neil I. ; deVoil, Peter G. ; Zurcher, Eric J. ; Herrmann, Neville I. ; McLean, Greg ; Chenu, Karine ; van Oosterom, Erik J. ; Snow, Val ; Murphy, Chris ; Moore, Andrew D. ; Brown, Hamish ; Whish, Jeremy P.M. ; Verrall, Shaun ; Fainges, Justin ; Bell, Lindsay W. ; Peake, Allan S. ; Poulton, Perry L. ; Hochman, Zvi ; Thorburn, Peter J. ; Gaydon, Donald S. ; Dalgliesh, Neal P. ; Rodriguez, Daniel ; Cox, Howard ; Chapman, Scott ; Doherty, Alastair ; Teixeira, Edmar ; Sharp, Joanna ; Cichota, Rogerio ; Vogeler, Iris ; Li, Frank Y. ; Wang, Enli ; Hammer, Graeme L. ; Robertson, Michael J. ; Dimes, John P. ; Whitbread, Anthony M. ; Hunt, James ; van Rees, Harm ; McClelland, Tim ; Carberry, Peter S. ; Hargreaves, John N.G. ; MacLeod, Neil ; McDonald, Cam ; Harsdorf, Justin ; Wedgwood, Sara ; Keating, Brian A.

Environmental modelling & software : with environment data news, 2014-12, Vol.62, p.327-350 [Periódico revisado por pares]

Elsevier Ltd

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9
Estimation of Protein–Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Estimation of Protein–Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
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Estimation of Protein–Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations

Wolf, Steffen ; Amaral, Marta ; Lowinski, Maryse ; Vallée, Francois ; Musil, Djordje ; Güldenhaupt, Jörn ; Dreyer, Matthias K ; Bomke, Jörg ; Frech, Matthias ; Schlitter, Jürgen ; Gerwert, Klaus

Journal of chemical information and modeling, 2019-12, Vol.59 (12), p.5135-5147 [Periódico revisado por pares]

United States: American Chemical Society

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10
An all-Mach method for the simulation of bubble dynamics problems in the presence of surface tension
An all-Mach method for the simulation of bubble dynamics problems in the presence of surface tension
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An all-Mach method for the simulation of bubble dynamics problems in the presence of surface tension

Fuster, Daniel ; Popinet, Stéphane

Journal of computational physics, 2018-12, Vol.374, p.752-768 [Periódico revisado por pares]

Cambridge: Elsevier Inc

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