Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular Dynamics.

Kimura SR, Hu HP, Ruvinsky AM, Sherman W, Favia AD

New medicinal products for chronic heart failure: advances in clinical trial design and efficacy assessment.

Cowie MR, Filippatos GS, Alonso Garcia MLA, Anker SD, Baczynska A, Bloomfield DM, Borentain M, Bruins Slot K, Cronin M, Doevendans PA, El-Gazayerly A, Gimpelewicz C, Honarpour N, Janmohamed S, Janssen H, Kim AM, Lautsch D, Laws I, Lefkowitz M, Lopez-Sendon J, Lyon AR, Malik FI, McMurray JJV, Metra M, Figueroa Perez S, Pfeffer MA, Pocock SJ, Ponikowski P, Prasad K, Richard-Lordereau I, Roessig L, Rosano GMC, Sherman W, Stough WG, Swedberg K, Tyl B, Zannad F, Boulton C, De Graeff P

Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability-Large-Scale Validation of MD-Based Relative Free Energy Calculations.

Steinbrecher T, Zhu C, Wang L, Abel R, Negron C, Pearlman D, Feyfant E, Duan J, Sherman W

Independent academic Data Monitoring Committees for clinical trials in cardiovascular and cardiometabolic diseases.

Filippatos GS, de Graeff P, Bax JJ, Borg JJ, Cleland JG, Dargie HJ, Flather M, Ford I, Friede T, Greenberg B, Henon-Goburdhun C, Holcomb R, Horst B, Lekakis J, Mueller-Velten G, Papavassiliou AG, Prasad K, Rosano GM, Severin T, Sherman W, Stough WG, Swedberg K, Tavazzi L, Tousoulis D, Vardas P, Ruschitzka F, Anker SD

Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.

Fox JM, Kang K, Sastry M, Sherman W, Sankaran B, Zwart PH, Whitesides GM

Cardiopoietic cell therapy for advanced ischaemic heart failure: results at 39 weeks of the prospective, randomized, double blind, sham-controlled CHART-1 clinical trial.

Bartunek J, Terzic A, Davison BA, Filippatos GS, Radovanovic S, Beleslin B, Merkely B, Musialek P, Wojakowski W, Andreka P, Horvath IG, Katz A, Dolatabadi D, El Nakadi B, Arandjelovic A, Edes I, Seferovic PM, Obradovic S, Vanderheyden M, Jagic N, Petrov I, Atar S, Halabi M, Gelev VL, Shochat MK, Kasprzak JD, Sanz-Ruiz R, Heyndrickx GR, Nyolczas N, Legrand V, GuÊdès A, Heyse A, Moccetti T, Fernandez-Aviles F, Jimenez-Quevedo P, Bayes-Genis A, Hernandez-Garcia JM, Ribichini F, Gruchala M, Waldman SA, Teerlink JR, Gersh BJ, Povsic TJ, Henry TD, Metra M, Hajjar RJ, Tendera M, Behfar A, Alexandre B, Seron A, Stough WG, Sherman W, Cotter G, Wijns W, CHART Program

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

Cappel D, Sherman W, Beuming T

Relative Binding Free Energy Calculations Applied to Protein Homology Models.

Cappel D, Hall ML, Lenselink EB, Beuming T, Qi J, Bradner J, Sherman W

Automated Protocol for Large-Scale Modeling of Gene Expression Data.

Hall ML, Calkins D, Sherman W

Molecular dynamics techniques for modeling G protein-coupled receptors.

McRobb FM, Negri A, Beuming T, Sherman W

In search of novel ligands using a structure-based approach: a case study on the adenosine A(2A) receptor.

Lenselink EB, Beuming T, van Veen C, Massink A, Sherman W, van Vlijmen HW, IJzerman AP

AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling.

Dixon SL, Duan J, Smith E, Von Bargen CD, Sherman W, Repasky MP

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.

Lenselink EB, Louvel J, Forti AF, van Veldhoven JPD, de Vries H, Mulder-Krieger T, McRobb FM, Negri A, Goose J, Abel R, van Vlijmen HWT, Wang L, Harder E, Sherman W, IJzerman AP, Beuming T

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

Cao Y, Hughes T, Giesen D, Halls MD, Goldberg A, Vadicherla TR, Sastry M, Patel B, Sherman W, Weisman AL, Friesner RA

Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.

Robinson D, Bertrand T, Carry JC, Halley F, Karlsson A, Mathieu M, Minoux H, Perrin MA, Robert B, Schio L, Sherman W