K
Kenno Vanommeslaeghe
Researcher at University of Maryland, Baltimore
Publications - 36
Citations - 9564
Kenno Vanommeslaeghe is an academic researcher from University of Maryland, Baltimore. The author has contributed to research in topics: Molecular dynamics & Force field (chemistry). The author has an hindex of 22, co-authored 33 publications receiving 7357 citations. Previous affiliations of Kenno Vanommeslaeghe include University of Maryland Marlene and Stewart Greenebaum Cancer Center & University of Maryland, College Park.
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CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields.
Kenno Vanommeslaeghe,Elizabeth Hatcher,Chayan Acharya,Sibsankar Kundu,Shijun Zhong,Jihyun Shim,Eva Darian,Olgun Guvench,Pedro E. M. Lopes,Igor Vorobyov,Alexander D. MacKerell +10 more
TL;DR: An extension of the CHARMM force field to drug‐like molecules is presented, making it possible to perform “all‐CHARMM” simulations on drug‐target interactions thereby extending the utility ofCHARMM force fields to medicinally relevant systems.
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Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.
TL;DR: The present article presents the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF), and first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others.
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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
TL;DR: Algorithms for the assignment of parameters and charges for the CHARMM General Force Field (CGenFF) are presented and a "penalty score" is returned for every bonded parameter and charge, allowing the user to quickly and conveniently assess the quality of the force field representation of different parts of the compound of interest.
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Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations.
TL;DR: CGenFF now covers sulfonyl group containing moieties allowing for modeling and simulation of sulfonamide‐containing compounds in the context of biomolecular systems including compounds of medicinal interest.
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CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling.
Olgun Guvench,Sairam S. Mallajosyula,E. Prabhu Raman,Elizabeth Hatcher,Kenno Vanommeslaeghe,Theresa J. Foster,Francis W. Jamison,Alexander D. MacKerell +7 more
TL;DR: Development of force-field parameters for monosaccharide derivatives and their covalent connections to proteins via O-linkages to serine or threonine sidechains and via N- linkages to asparagine sidechains are detailed.