Search Results - "Soteras Gutiérrez, Ignacio"

Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions by Soteras Gutiérrez, Ignacio, Lin, Fang-Yu, Vanommeslaeghe, Kenno, Lemkul, Justin A., Armacost, Kira A., Brooks, Charles L., MacKerell, Alexander D.

“…[Display omitted] A halogen bond is a highly directional, non-covalent interaction between a halogen atom and another electronegative atom. It arises due to…”
Get full text

An ab initio strategy for handling induction phenomena in metal ion complexes by Dehez, François, Archambault, Fabien, Soteras Gutiérrez, Ignacio, Javier Luque, F., Chipot, Christophe

“…A strategy that incorporates the macromolecular, non-polarisable CHARMM force field models of atomic charges and polarisabilities determined from high-level…”
Get full text

Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field by Dehez, François, Ángyán, János G, Gutiérrez, Ignacio Soteras, Luque, F. Javier, Schulten, Klaus, Chipot, Christophe

“…One possible road toward the development of a polarizable potential energy function relies on the use of distributed polarizabilities derived from the…”
Get full text

Extension of the CHARMM General Force Field to Linked Nitrogen-Containing Hetreroaromatic Rings by Fang, Lei, Gutiérrez, Ignacio Soteras, Vanommeslaeghe, Kenno, MacKerell, Alexander D.

Get full text

Parametrization of Halogen Bonds in the CHARMM General Force Field by Gutierrez, Ignacio Soteras

Get full text