The future of force fields in computer-aided drug design

Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10

(2019) Zhe Li et al.   JOURNAL OF MEDICINAL CHEMISTRY

Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model

(2019) Koen M. Visscher et al.   Journal of Chemical Theory and Computation

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

(2019) Joshua T. Horton et al.   Journal of Chemical Information and Modeling

The Light and Dark Sides of Virtual Screening: What Is There to Know?

(2019) Aleix Gimeno et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

New developments in force fields for biomolecular simulations

(2018) Paul S Nerenberg et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations

(2018) Patrick Bleiziffer et al.   Journal of Chemical Information and Modeling

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

(2018) Evan T. Walters et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

(2018) Leandro Greff da Silveira et al.   Journal of Chemical Theory and Computation

Escaping Atom Types in Force Fields Using Direct Chemical Perception

(2018) David L. Mobley et al.   Journal of Chemical Theory and Computation

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection

(2017) Alice E. A. Allen et al.   Journal of Chemical Theory and Computation

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Overview of the SAMPL5 host–guest challenge: Are we doing better?

(2016) Jian Yin et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Foundations of Biomolecular Modeling

(2013) William L. Jorgensen   CELL

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Intermolecular Potentials

(2008) A. J. Stone   SCIENCE