Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations von Yu, Wenbo, He, Xibing, Vanommeslaeghe, Kenno, MacKerell Jr, Alexander D.

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Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions von Soteras Gutiérrez, Ignacio, Lin, Fang-Yu, Vanommeslaeghe, Kenno, Lemkul, Justin A., Armacost, Kira A., Brooks, Charles L., MacKerell, Alexander D.

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CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling von Guvench, Olgun, Mallajosyula, Sairam S, Raman, E. Prabhu, Hatcher, Elizabeth, Vanommeslaeghe, Kenno, Foster, Theresa J, Jamison, Francis W, MacKerell, Alexander D

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The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions von Burns, Lori A., Faver, John C., Zheng, Zheng, Marshall, Michael S., Smith, Daniel G. A., Vanommeslaeghe, Kenno, MacKerell, Alexander D., Merz, Kenneth M., Sherrill, C. David

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Rationally designed BCL6 inhibitors target activated B cell diffuse large B cell lymphoma von Cardenas, Mariano G, Yu, Wenbo, Beguelin, Wendy, Teater, Matthew R, Geng, Huimin, Goldstein, Rebecca L, Oswald, Erin, Hatzi, Katerina, Yang, Shao-Ning, Cohen, Joanna, Shaknovich, Rita, Vanommeslaeghe, Kenno, Cheng, Huimin, Liang, Dongdong, Cho, Hyo Je, Abbott, Joshua, Tam, Wayne, Du, Wei, Leonard, John P, Elemento, Olivier, Cerchietti, Leandro, Cierpicki, Tomasz, Xue, Fengtian, MacKerell, Jr, Alexander D, Melnick, Ari M

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CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues von Jo, Sunhwan, Cheng, Xi, Islam, Shahidul M, Huang, Lei, Rui, Huan, Zhu, Allen, Lee, Hui Sun, Qi, Yifei, Han, Wei, Vanommeslaeghe, Kenno, MacKerell, Jr, Alexander D, Roux, Benoît, Im, Wonpil

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Perturbation of Long-Range Water Dynamics as the Mechanism for the Antifreeze Activity of Antifreeze Glycoprotein von Mallajosyula, Sairam S, Vanommeslaeghe, Kenno, MacKerell, Alexander D

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A Simple Model for the Pauli Repulsion with Possible Utility in QM, MM and Chemical Education von Peeters, Jordy, Vanommeslaeghe, Kenno

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Structural investigation of human cystine/glutamate antiporter system xc− (Sxc−) using homology modeling and molecular dynamics von Hang, Tran Dieu, Hung, Huynh Minh, Beckers, Pauline, Desmet, Nathalie, Lamrani, Mohamed, Massie, Ann, Hermans, Emmanuel, Vanommeslaeghe, Kenno

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Accurate interaction energies at density functional theory level by means of an efficient dispersion correction von Krishtal, Alisa, Vanommeslaeghe, Kenno, Olasz, András, Veszprémi, Tamás, Van Alsenoy, Christian, Geerlings, Paul

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Modelling approaches for chiral chromatography on polysaccharide-based and macrocyclic antibiotic chiral selectors: A review von De Gauquier, Pieter, Vanommeslaeghe, Kenno, Heyden, Yvan Vander, Mangelings, Debby

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Modelling the enantiorecognition of structurally diverse pharmaceuticals on O-substituted polysaccharide-based stationary phases von De Gauquier, Pieter, Peeters, Jordy, Vanommeslaeghe, Kenno, Vander Heyden, Yvan, Mangelings, Debby

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A CHARMM-Compatible Force Field for N- and Aplha-Methylated Peptides with (Phi,Psi) Energy Correction Grid von Vanommeslaeghe, Kenno, MacKerell, Alexander D.

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Robustness in the fitting of molecular mechanics parameters von Vanommeslaeghe, Kenno, Yang, Mingjun, MacKerell Jr, Alexander D.

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Styrene–Maleic Acid Copolymer Nanodiscs to Determine the Shape of Membrane Proteins von Jeong, Cheol, Franklin, Ryan, Edler, Karen J, Vanommeslaeghe, Kenno, Krueger, Susan, Curtis, Joseph E

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Additive CHARMM force field for naturally occurring modified ribonucleotides von Xu, You, Vanommeslaeghe, Kenno, Aleksandrov, Alexey, MacKerell Jr, Alexander D., Nilsson, Lennart

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Extension of the CHARMM General Force Field to Linked Nitrogen-Containing Hetreroaromatic Rings von Fang, Lei, Gutiérrez, Ignacio Soteras, Vanommeslaeghe, Kenno, MacKerell, Alexander D.

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In Silico Identification of PAP‑1 Binding Sites in the Kv1.2 Potassium Channel von Jorgensen, Christian, Darré, Leonardo, Vanommeslaeghe, Kenno, Omoto, Kiyoyuki, Pryde, David, Domene, Carmen

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Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations von Raman, E. Prabhu, Vanommeslaeghe, Kenno, MacKerell, Alexander D

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Amphipathic α‑Helix Mimetics Based on a 1,2-Diphenylacetylene Scaffold von Jung, Kwan-Young, Vanommeslaeghe, Kenno, Lanning, Maryanna E, Yap, Jeremy L, Gordon, Caryn, Wilder, Paul T, MacKerell, Alexander D, Fletcher, Steven

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