Artykuły udostępnione publicznie: - Kenno VanommeslaegheWięcej informacji
Niedostępne w żadnym miejscu: 3
In silico identification of PAP-1 binding sites in the Kv1. 2 potassium channel
C Jorgensen, L Darre, K Vanommeslaeghe, K Omoto, D Pryde, ...
Molecular pharmaceutics 12 (4), 1299-1307, 2015
Upoważnienia: US National Institutes of Health, UK Biotechnology and Biological Sciences …
Evaluating London dispersion interactions in DFT: A nonlocal anisotropic Buckingham–Hirshfeld model
A Krishtal, D Geldof, K Vanommeslaeghe, CV Alsenoy, P Geerlings
Journal of Chemical Theory and Computation 8 (1), 125-134, 2012
Upoważnienia: Research Foundation (Flanders)
Modelling the enantiorecognition of structurally diverse pharmaceuticals on O-substituted polysaccharide-based stationary phases
P De Gauquier, J Peeters, K Vanommeslaeghe, Y Vander Heyden, ...
Talanta 259, 124497, 2023
Upoważnienia: Research Foundation (Flanders)
Dostępne w jakimś miejscu: 24
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
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Science Foundation, US National Institutes of Health
Molecular Mechanics.
K Vanommeslaeghe, O Guvench, AD Mackerell
Current pharmaceutical design, 2014
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health
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), 2017
Upoważnienia: US National Science Foundation, US National Institutes of Health
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, 1-16, 2013
Upoważnienia: US National Institutes of Health
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
Upoważnienia: US National Institutes of Health, Swedish Research Council
Robustness in the fitting of molecular mechanics parameters
K Vanommeslaeghe, M Yang, AD MacKerell Jr
Journal of computational chemistry 36 (14), 1083-1101, 2015
Upoważnienia: US National Institutes of Health
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), 2009
Upoważnienia: Research Foundation (Flanders)
Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein
SS Mallajosyula, K Vanommeslaeghe, AD MacKerell Jr
The Journal of Physical Chemistry B 118 (40), 11696-11706, 2014
Upoważnienia: US National Institutes of Health
Modelling approaches for chiral chromatography on polysaccharide-based and macrocyclic antibiotic chiral selectors: A review
P De Gauquier, K Vanommeslaeghe, Y Vander Heyden, D Mangelings
Analytica Chimica Acta 1198, 338861, 2022
Upoważnienia: Research Foundation (Flanders)
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