Editorial

Thijs Beuming and Lei Shi

Review Article

Robert Abel, Lingle Wang, David L. Mobley and Richard A. Friesner

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A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations

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Review Article

Daniel Cappel, Woody Sherman and Thijs Beuming

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Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery

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Review Article

Alan P. Graves, Ian D. Wall, Colin M. Edge, James M. Woolven, Guanglei Cui, Armelle Le Gall, Xuan Hong, Kaushik Raha and Eric S. Manas

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A Perspective on Water Site Prediction Methods for Structure Based Drug Design

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Review Article

Gerard Martínez-Rosell, Toni Giorgino, Matt J. Harvey and Gianni de Fabritiis

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Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale

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Review Article

Alex Dickson, Pratyush Tiwary and Harish Vashisth

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Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review

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Review Article

Robert A. Pearlstein, Daniel J.J. McKay, Viktor Hornak, Callum Dickson, Andrei Golosov, Tyler Harrison, Camilo Velez-Vega and José Duca

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Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology

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Review Article

Alejandro Crespo, Agustina Rodriguez-Granillo and Victoria T. Lim

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Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization

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Review Article

Soren Wacker, Sergei Yu. Noskov and Laura L. Perissinotti

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Computational Models for Understanding of Structure, Function and Pharmacology of the Cardiac Potassium Channel Kv11.1 (hERG)

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Review Article

David K. Johnson and John Karanicolas

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Computational Screening and Design for Compounds that Disrupt Protein-protein Interactions

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