| 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 | 6933 | 2010 |
| 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 | 1883 | 2012 |
| 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 | 1675 | 2012 |
| 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 | 918 | 2012 |
| 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 | 680 | 2011 |
| 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 | 312 | 2015 |
| 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 | 276 | 2014 |
| 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 | 258 | 2016 |
| Molecular Mechanics. K Vanommeslaeghe, O Guvench, AD Mackerell Current pharmaceutical design, 2014 | 218 | 2014 |
| 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 | 163 | 2016 |
| 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 | 119 | 2017 |
| 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 | 104 | 2013 |
| 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 | 90 | 2016 |
| 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 | 90 | 2012 |
| 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 | 84 | 2005 |
| Robustness in the fitting of molecular mechanics parameters K Vanommeslaeghe, M Yang, AD MacKerell Jr Journal of computational chemistry 36 (14), 1083-1101, 2015 | 82 | 2015 |
| 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 | 76 | 2005 |
| 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), 2007 | 57 | 2007 |
| 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 | 55 | 2013 |
| 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 | 49 | 2009 |
Olgun GuvenchProfessor, University of New England School of Pharmacy在 une.edu 的電子郵件地址已通過驗證
