Protein

Biocomputations complement experimental techniques to expand our understanding of proteins, molecules which carry out critical functions within our bodies and which have been associated with diseases such as Alzheimer's and cystic fibrosis.

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News

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ForceBalance version 1.7.0 released!

ForceBalance : Systematic Force Field Optimization Dec 3, 2019
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OpenSim gets high marks as a multibody system simulator

Simbody: Multibody Physics API Aug 3, 2015
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Macromolecular Simulation Software Workshop featuring OpenMM

OpenMM Jul 15, 2015

Publications

P. Eastman, J. Swails, J. D. Chodera, R. T. McGibbon, Y. Zhao, K. A. Beauchamp, L.-P. Wang, A. C. Simmonett, M. P. Harrigan, C. D. Stern, R. P. Wiewiora, B. R. Brooks, and V. S. Pande. "OpenMM 7: Rapid development of high performance algorithms for molecular dynamics." PLOS Comp. Biol. 13(7): e1005659.

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery

Tek, A., Korostelev, A.A. and Flores, S.C. (2015) MMB-GUI: a fast morphing method demonstrates a possible ribosomal tRNA translocation trajectory. Nucleic Acids Res., 10.1093/nar/gkv1457.

Discussion

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Re: Adding Parameters to Rigid Bodies

Simbody: SimTK multibody dynamics API Oct 21, 2020
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Re: OpenMM MM/GBSA calculations

OpenMM Oct 21, 2020
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Re: metadynamics

OpenMM Oct 20, 2020

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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