A challenging system: Free energy prediction for factor Xa

Stabilizing of a Globular Protein by a Highly Complex Water Network: A Molecular Dynamics Simulation Study on Factor Xa

(2010) Hannes G. Wallnoefer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Backbone Flexibility Controls the Activity and Specificity of a Protein−Protein Interface: Specificity in Snake Venom Metalloproteases

(2010) Hannes G. Wallnoefer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dispersion dominated halogen–π interactions: energies and locations of minima

(2010) Hannes G. Wallnoefer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evidence for CCl/CBr⋅⋅⋅π Interactions as an Important Contribution to Protein-Ligand Binding Affinity

(2009) Hans Matter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Inherent Stereospecificity in the Reaction of Aflatoxin B18,9-Epoxide with Deoxyguanosine and Efficiency of DNA Catalysis

(2009) Kyle L. Brown et al.   CHEMICAL RESEARCH IN TOXICOLOGY

MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein−Protein Interface

(2009) Sergio Wong et al.   Journal of Chemical Theory and Computation

Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase

(2009) Andrej Perdih et al.   JOURNAL OF MOLECULAR MODELING

A molecular dynamics approach to study the importance of solvent in protein interactions

(2008) Sergey Samsonov et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures

(2008) Paul Labute   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Factor Xa: at the crossroads between coagulation and signaling in physiology and disease

(2008) Keren Borensztajn et al.   TRENDS IN MOLECULAR MEDICINE