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CHARMM is used by many groups around the world for exciting research in biology, chemistry, physics, material science and related disciplines.

Please visit Google Scholar for a list of citations of the CHARMM program.

Recent research listed below highlights the diverse functionality of CHARMM:

Substrate and Transition State Binding in Alkaline Phosphatase Analyzed by Computation of Oxygen Isotope Effects
Substrate and Transition State Binding in Alkaline Phosphatase Analyzed by Computation of Oxygen Isotope Effects

Daniel Roston, Qiang Cui: J. Am. Chem. Soc. (2016) 138, 11946-11957

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Anisotropy of B-DNA Groove Bending
Anisotropy of B-DNA Groove Bending

Ning Ma, Arjan van der Vaart: J. Am. Chem. Soc. (2016) 138, 9951-9958

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Efficient implementation of constant pH molecular dynamics on modern graphics processors
Efficient implementation of constant pH molecular dynamics on modern graphics processors

Evan J. Arthur, Charles L. Brooks: J. Comp. Chem. (2016) 37, 2171-2180

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Biomolecular interactions modulate macromolecular structure and dynamics in atomistic model of a bacterial cytoplasm
Biomolecular interactions modulate macromolecular structure and dynamics in atomistic model of a bacterial cytoplasm

Isseki Yu, Takaharu Mori, Tadashi Ando, Ryuhei Harada, Jaewoon Jung, Yuji Sugita, Michael Feig: eLife (2016) 5, e19274

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Structural effects of modified ribonucleotides and magnesium in transfer RNAs
Structural effects of modified ribonucleotides and magnesium in transfer RNAs

You Xu, Alexander D. MacKerell Jr., Lennart Nilsson: Bioorganic & Medicinal Chemistry (2016) 24, 4826-4834

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Transition path theory analysis of c-Src kinase activation
Transition path theory analysis of c-Src kinase activation

Yilin Meng, Diwakar Shukla, Vijay S. Pande, Benoit Roux: PNAS (2016) 113, 9193-9198

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CHARMM36m: an improved force field for folded and intrinsically disordered proteins
CHARMM36m: an improved force field for folded and intrinsically disordered proteins

Jing Huang, Sarah Rauscher, Grzegorz Nawrocki, Ting Ran, Michael Feig, Bert L. de Groot, Helmut Grubmüller, Alexander D. MacKerell Jr.: Nature Methods (2016)

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Computational Study of Gleevec and G6G Reveals Molecular Determinants of Kinase Inhibitor Selectivity
Computational Study of Gleevec and G6G Reveals Molecular Determinants of Kinase Inhibitor Selectivity

Yen-Lin Lin, Yilin Meng, Lei Huang, Benoit Roux: J. Am. Chem. Soc. (2014) 136, 14753-14762

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Residue-level resolution of alphavirus envelope protein interactions in pH-dependent fusion
Residue-level resolution of alphavirus envelope protein interactions in pH-dependent fusion

Xiancheng Zeng, Suchetana Mukhopadhyay, Charles L. Brooks III: Proc. Natl. Acad. Sci. USA (2015) 112, 2034-2039

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Mechanism of the Association between Na+ Binding and Conformations at the Intracellular Gate in Neurotransmitter:Sodium Symporters
Mechanism of the Association between Na+ Binding and Conformations at the Intracellular Gate in Neurotransmitter:Sodium Symporters

Sebastian Stolzenberg, Matthias Quick, Chunfeng Zhao, Kamil Gotfryd, George Khelashvili, Ulrik Gether, Claus J. Loland, Jonathan A. Javitch, Sergei Noskov, Harel Weinstein, Lei Shi: J. Biol. Chem. (2015) 290, 13992-14003

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Modeling Protein–Micelle Systems in Implicit Water
Modeling Protein–Micelle Systems in Implicit Water

Rodney E. Versace, Themis Lazaridis: J. Phys. Chem. B (2015) 119, 8037-8047

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Noncanonical Secondary Structure Stabilizes Mitochondrial tRNASer(UCN) by Reducing the Entropic Cost of Tertiary Folding
Noncanonical Secondary Structure Stabilizes Mitochondrial tRNASer(UCN) by Reducing the Entropic Cost of Tertiary Folding

Anthony M. Mustoe, Xin Liu, Paul J. Lin, Hashim M. Al-Hashimi, Carol A. Fierke, Charles L. Brooks III: J. Am. Chem. Soc. (2015) 137, 3592-3599

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Discovery of CREBBP Bromodomain Inhibitors by High-Throughput Docking and Hit Optimization Guided by Molecular Dynamics
Discovery of CREBBP Bromodomain Inhibitors by High-Throughput Docking and Hit Optimization Guided by Molecular Dynamics

Min Xu, Andrea Unzue, Jing Dong, Dimitrios Spiliotopoulos, Cristina Nevado, Amedeo Caflisch: J. Med. Chem. (2015) ASAP

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Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins
Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins

Nathan Desdouits, Michael Nilges, Arnaud Blondel: J. Mol. Graph. Model. (2015) 55, 13-24

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Dynamics of the BH3-Only Protein Binding Interface of Bcl-xL
Dynamics of the BH3-Only Protein Binding Interface of Bcl-xL

Xiaorong Liu, Alex Beugelsdijk, Jianhan Chen: Biophys. J. (2015) 109, 1049-1057

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Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin
Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin

Maksym Solovlov and Markus Meuwly: J. Chem. Phys. 143, 105103 (2015)

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