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Kenno Vanommeslaeghe
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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
K Vanommeslaeghe, E Hatcher, C Acharya, S Kundu, S Zhong, J Shim, ...
Journal of computational chemistry 31 (4), 671-690, 2010
46352010
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing
K Vanommeslaeghe, AD MacKerell Jr
Journal of chemical information and modeling 52 (12), 3144-3154, 2012
12192012
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges
K Vanommeslaeghe, EP Raman, AD MacKerell Jr
Journal of chemical information and modeling 52 (12), 3155-3168, 2012
11382012
Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations
W Yu, X He, K Vanommeslaeghe, AD MacKerell Jr
Journal of computational chemistry 33 (31), 2451-2468, 2012
5892012
CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate–protein modeling
O Guvench, SS Mallajosyula, EP Raman, E Hatcher, K Vanommeslaeghe, ...
Journal of chemical theory and computation 7 (10), 3162-3180, 2011
5042011
CHARMM additive and polarizable force fields for biophysics and computer-aided drug design
K Vanommeslaeghe, AD MacKerell Jr
Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 861-871, 2015
2082015
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
IS Gutiérrez, FY Lin, K Vanommeslaeghe, JA Lemkul, KA Armacost, ...
Bioorganic & medicinal chemistry 24 (20), 4812-4825, 2016
1422016
CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues
S Jo, X Cheng, SM Islam, L Huang, H Rui, A Zhu, HS Lee, Y Qi, W Han, ...
Advances in protein chemistry and structural biology 96, 235-265, 2014
1332014
Molecular Mechanics.
K Vanommeslaeghe, O Guvench, AD Mackerell
Current pharmaceutical design, 2014
1302014
Rationally designed BCL6 inhibitors target activated B cell diffuse large B cell lymphoma
MG Cardenas, W Yu, W Beguelin, MR Teater, H Geng, RL Goldstein, ...
The Journal of clinical investigation 126 (9), 3351-3362, 2016
1142016
The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein–protein …
X Cao, JL Yap, MK Newell-Rogers, C Peddaboina, W Jiang, ...
Molecular cancer 12 (1), 1-16, 2013
962013
Relaxation of the rigid backbone of an oligoamide-foldamer-based α-helix mimetic: Identification of potent Bcl-x L inhibitors
JL Yap, X Cao, K Vanommeslaeghe, KY Jung, C Peddaboina, PT Wilder, ...
Organic & biomolecular chemistry 10 (15), 2928-2933, 2012
832012
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
LA Burns, JC Faver, Z Zheng, MS Marshall, DGA Smith, ...
The Journal of chemical physics 147 (16), 161727, 2017
822017
Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase
K Vanommeslaeghe, F De Proft, S Loverix, D Tourwe, P Geerlings
Bioorganic & medicinal chemistry 13 (12), 3987-3992, 2005
782005
DFT-based ranking of zinc-binding groups in histone deacetylase inhibitors
K Vanommeslaeghe, S Loverix, P Geerlings, D Tourwe
Bioorganic & medicinal chemistry 13 (21), 6070-6082, 2005
712005
Robustness in the fitting of molecular mechanics parameters
K Vanommeslaeghe, M Yang, AD MacKerell Jr
Journal of computational chemistry 36 (14), 1083-1101, 2015
662015
Amphipathic α-helix mimetics based on a 1, 2-diphenylacetylene scaffold
KY Jung, K Vanommeslaeghe, ME Lanning, JL Yap, C Gordon, PT Wilder, ...
Organic letters 15 (13), 3234-3237, 2013
522013
Accurate interaction energies at density functional theory level by means of an efficient dispersion correction
A Krishtal, K Vanommeslaeghe, A Olasz, T Veszprémi, C Van Alsenoy, ...
The Journal of chemical physics 130 (17), 174101, 2009
502009
The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy
A Olasz, K Vanommeslaeghe, A Krishtal, T Veszprémi, C Van Alsenoy, ...
The Journal of chemical physics 127 (22), 224105, 2007
482007
Additive CHARMM force field for naturally occurring modified ribonucleotides
Y Xu, K Vanommeslaeghe, A Aleksandrov, AD MacKerell Jr, L Nilsson
Journal of computational chemistry 37 (10), 896-912, 2016
462016
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