Accounting for non-optimal interactions in molecular recognition: a study of ion–π complexes using a QM/MM model with a dipole-polarisable MM region

Problems with Some Current Water Models for Close Pair Interactions That Are Not Near the Minimum Energy

(2010) Eric M. Yezdimer et al.   Journal of Chemical Theory and Computation

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands

(2010) Jindřich Fanfrlík et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessment of QM/MM Scoring Functions for Molecular Docking to HIV-1 Protease

(2009) Pedro Fong et al.   Journal of Chemical Information and Modeling

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Hydrogen Bonding at the NDDO-Type Semiempirical Quantum Mechanical/Molecular Mechanical Interface

(2009) Qiantao Wang et al.   Journal of Chemical Theory and Computation

Comprehensive Energy Analysis for Various Types of π-Interaction

(2009) N. Jiten Singh et al.   Journal of Chemical Theory and Computation

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Toward accurate relative energy predictions of the bioactive conformation of drugs

(2008) Keith T. Butler et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

(2008) C. J. R. Illingworth et al.   MOLECULAR PHYSICS