Featured Research

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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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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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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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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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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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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