Toward Expanded Diversity of Host–Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

Accounting for apparent deviations between calorimetric and van't Hoff enthalpies

(2018) Samuel A. Kantonen et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

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

(2017) Zoe Cournia et al.   Journal of Chemical Information and Modeling

Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters

(2017) Niel M. Henriksen et al.   Journal of Chemical Theory and Computation

Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors

(2017) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry

(2017) Billy J. Williams-Noonan et al.   JOURNAL OF MEDICINAL CHEMISTRY

ff14IDPs force field improving the conformation sampling of intrinsically disordered proteins

(2016) Dong Song et al.   Chemical Biology & Drug Design

Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field

(2016) Richard T. Bradshaw et al.   Journal of Chemical Theory and Computation

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

(2016) Bradley Sherborne et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field

(2016) David R. Bell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Binding Enthalpy Calculations for a Neutral Host–Guest Pair Yield Widely Divergent Salt Effects across Water Models

(2015) Kaifu Gao et al.   Journal of Chemical Theory and Computation

Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics

(2015) Jian Yin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States

(2015) Stefano Piana et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Practical Aspects of Free-Energy Calculations: A Review

(2014) Niels Hansen et al.   Journal of Chemical Theory and Computation

Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context

(2014) Nadine Homeyer et al.   Journal of Chemical Theory and Computation

Large Scale Affinity Calculations of Cyclodextrin Host–Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process

(2013) Lauren Wickstrom et al.   Journal of Chemical Theory and Computation

On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations

(2012) Kathleen E. Rogers et al.   Journal of Chemical Theory and Computation

A Kirkwood–Buff force field for the aromatic amino acids

(2011) Elizabeth A. Ploetz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Binding Energy Distribution Analysis Method (BEDAM) for Estimation of Protein−Ligand Binding Affinities

(2010) Emilio Gallicchio et al.   Journal of Chemical Theory and Computation

Pharmaceutical applications of cyclodextrins: basic science and product development

(2010) Thorsteinn Loftsson et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

A facile and practical approach to randomly methylated β-cyclodextrin

(2009) Yanli Cui et al.   JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY