Search Results - "Vanommeslaeghe, K."

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing by Vanommeslaeghe, K, MacKerell, A. D

“…Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological…”
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CHARMM additive and polarizable force fields for biophysics and computer-aided drug design by Vanommeslaeghe, K., MacKerell, A.D.

“…Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it…”
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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges by Vanommeslaeghe, K, Raman, E. Prabhu, MacKerell, A. D

“…Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with biological systems. In these…”
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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 by Vanommeslaeghe, K, Hatcher, E, Acharya, C, Kundu, S, Zhong, S, Shim, J, Darian, E, Guvench, O, Lopes, P, Vorobyov, I, Mackerell, A.D. Jr

“…The widely used CHARMM additive all-atom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an…”
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DFT-based ranking of zinc-binding groups in histone deacetylase inhibitors by Vanommeslaeghe, K., Loverix, S., Geerlings, P., Tourwé, D.

“…A series of zinc-binding groups were ranked by their HDAC inhibitory potential, calculated at a high level of theory. The estimated binding energies were…”
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Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham–Hirshfeld Model by Krishtal, A, Geldof, D, Vanommeslaeghe, K, Alsenoy, C. Van, Geerlings, P

“…In this work, we present a novel model, referred to as BH-DFT-D, for the evaluation of London dispersion, with the purpose to correct the performance of local…”
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Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase by Vanommeslaeghe, K., Proft, F. De, Loverix, S., Tourwé, D., Geerlings, P.

“…Computational study of the active site of HDAC at a high level of theory, yielding evidence for a novel catalytic mechanism that differs from a previous…”
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Influence of Stacking on the Hydrogen Bond Donating Potential of Nucleic Bases by Vanommeslaeghe, K, Mignon, P, Loverix, S, Tourwé, D, Geerlings, P

“…Hydrogen bonding is the dominant interaction in the pairing of nucleic bases and largely determines the stability of the double-helical structure of DNA. In a…”
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Additive CHARMM force field for naturally occurring modified ribonucleotides by Xu, You, Vanommeslaeghe, Kenno, Aleksandrov, Alexey, MacKerell Jr, Alexander D., Nilsson, Lennart

“…More than 100 naturally occurring modified nucleotides have been found in RNA molecules, in particular in tRNAs. We have determined molecular mechanics force…”
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Ab initio study of the binding of Trichostatin A (TSA) in the active site of histone deacetylase like protein (HDLP) by Vanommeslaeghe, Kenno, Van Alsenoy, Christian, De Proft, Frank, Martins, José C, Tourwé, Dirk, Geerlings, Paul

“…Histone deacetylase (HDAC) inhibitors have recently attracted considerable interest because of their therapeutic potential for the treatment of cell…”
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Prevalence of Leptospira interrogans serovar hardjo antibodies in milk in Belgian dairy herds by Dom, P P, Haesebrouck, F, Vandermeersch, R, Descamps, J, Van Ommeslaeghe, K

“…Pooled milk samples were collected from 2000 Belgian dairy herds in the autumn of 1989. Antibodies against Leptospira interrogans serovar hardjo were detected…”
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Field evaluation of an experimental albendazole pulse release bolus in the control of parasitic gastroenteritis in first-season grazing calves by Dorny, P, Vercruysse, J, Hilderson, H, Berghen, P, Van Ommeslaeghe, K, Kloosterman, A

“…A field experiment is described which evaluates the use of an experimental albendazole pulse release bolus (E-bolus) on gastrointestinal parasitism. The bolus…”
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Comparative trial of xylazine and medetomidine as preanaesthetics prior to Na pentobarbital anaesthesia in dogs by Gasthuys, F, Parmentier, D, van Ommeslaeghe, K, de Moor, A

“…The effects of medetomidine [20 and 40 micrograms/kg of body weight (BWT) i.m.] followed by sodium pentobarbital were assessed and compared with the effects of…”
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