Visvaldas Kairys

The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

Mark S. Gordon, Mark A. Freitag, Pradipta Bandyopadhyay et al. · The Journal of Physical Chemistry A · 2000 · 613 citations

Natural Sciences, Chemistry, Computational Chemistry +16

<i>COD::CIF::Parser</i>: an error-correcting CIF parser for the Perl language

Andrius Merkys, Antanas Vaitkus, Justas Butkus et al. · Journal of Applied Crystallography · 2015 · 219 citations · Full text

Language Studies, Computer Science, Databases +12

QM/MM Boundaries Across Covalent Bonds:  A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method

Visvaldas Kairys, Jan H. Jensen · The Journal of Physical Chemistry A · 2000 · 143 citations

Natural Sciences, Chemistry, Physics +14

Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance

M.N.L. Nalam, Akbar Ali, Michael D. Altman et al. · Journal of Virology · 2010 · 124 citations · Full text

Life Sciences, Biochemistry, Molecular Biology +17

HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

Michael D. Altman, Akbar Ali, G. Sudhakar Reddy et al. · Journal of the American Chemical Society · 2008 · 113 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +14