Related Articles Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter. Sci Rep. 2017 Apr 04;7(1):632 Authors: Harrigan MP, McKiernan KA, Shanmugasundaram V, Denny RA, Pande VS…
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Read moreBiophys J. 2015 Oct 20;109(8):1528-32. doi: 10.1016/j.bpj.2015.08.015. McGibbon RT, Beauchamp KA, Harrigan MP, Klein C, Swails JM, Hernández CX, Schwantes CR, Wang LP, Lane TJ, Pande VS As molecular dynamics…
Read moreProc Natl Acad Sci U S A. 2015 Aug 18;112(33):10377-82. doi: 10.1073/pnas.1501804112. Epub 2015 Aug 3. Weber JK, Shukla D, Pande VS Life is fundamentally a nonequilibrium phenomenon. At the…
Read moreJ Chem Phys. 2015 Jul 21;143(3):034109. doi: 10.1063/1.4926516. McGibbon RT, Pande VS. Continuous-time Markov processes over finite state-spaces are widely used to model dynamical processes in many fields of natural…
Read moreJ Chem Phys. 2015 Jul 7;143(1):014504. doi: 10.1063/1.4923338. Qi R, Wang LP, Wang Q, Pande VS, Ren P We report the development of a united AMOEBA (uAMOEBA) polarizable water model,…
Read moreComput Sci Eng. 2015 Jul 1;12(4):34-39. Eastman P, Pande VS The wide diversity of computer architectures today requires a new approach to software development. OpenMM is a framework for molecular…
Read moreNat Commun. 2015 Jun 15;6:7283. doi: 10.1038/ncomms8283. Vanatta DK, Shukla D, Lawrenz M, Pande VS Recent successes in simulating protein structure and folding dynamics have demonstrated the power of molecular…
Read moreMethods Enzymol. 2015;557:551-72. doi: 10.1016/bs.mie.2014.12.007. Epub 2015 Mar 24. Shukla D, Lawrenz M, Pande VS. G-protein-coupled receptors (GPCRs) are a versatile family of membrane-bound signaling proteins. Despite the recent successes…
Read moreJ Chem Phys. 2015 Mar 28;142(12):124105. doi: 10.1063/1.4916292. McGibbon RT, Pande VS Markov state models are a widely used method for approximating the eigenspectrum of the molecular dynamics propagator, yielding…
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