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284 results

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Page 1
Advanced Potential Energy Surfaces for Molecular Simulation.
Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Albaugh A, et al. Among authors: pande vs. J Phys Chem B. 2016 Sep 22;120(37):9811-32. doi: 10.1021/acs.jpcb.6b06414. J Phys Chem B. 2016. PMID: 27513316 Free PMC article. Review.
Markov State Models: From an Art to a Science.
Husic BE, Pande VS. Husic BE, et al. Among authors: pande vs. J Am Chem Soc. 2018 Feb 21;140(7):2386-2396. doi: 10.1021/jacs.7b12191. Epub 2018 Feb 2. J Am Chem Soc. 2018. PMID: 29323881 Review.
SCISSORS: practical considerations.
Kearnes SM, Haque IS, Pande VS. Kearnes SM, et al. Among authors: pande vs. J Chem Inf Model. 2014 Jan 27;54(1):5-15. doi: 10.1021/ci400264f. Epub 2013 Dec 16. J Chem Inf Model. 2014. PMID: 24289274 Free PMC article.
Variational encoding of complex dynamics.
Hernández CX, Wayment-Steele HK, Sultan MM, Husic BE, Pande VS. Hernández CX, et al. Among authors: pande vs. Phys Rev E. 2018 Jun;97(6-1):062412. doi: 10.1103/PhysRevE.97.062412. Phys Rev E. 2018. PMID: 30011547 Free PMC article.
PotentialNet for Molecular Property Prediction.
Feinberg EN, Sur D, Wu Z, Husic BE, Mai H, Li Y, Sun S, Yang J, Ramsundar B, Pande VS. Feinberg EN, et al. Among authors: pande vs. ACS Cent Sci. 2018 Nov 28;4(11):1520-1530. doi: 10.1021/acscentsci.8b00507. Epub 2018 Nov 2. ACS Cent Sci. 2018. PMID: 30555904 Free PMC article.
Alchemical free energy methods for drug discovery: progress and challenges.
Chodera JD, Mobley DL, Shirts MR, Dixon RW, Branson K, Pande VS. Chodera JD, et al. Among authors: pande vs. Curr Opin Struct Biol. 2011 Apr;21(2):150-60. doi: 10.1016/j.sbi.2011.01.011. Epub 2011 Feb 23. Curr Opin Struct Biol. 2011. PMID: 21349700 Free PMC article. Review.
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, De Fabritiis G, Markland TE. Eastman P, et al. Among authors: pande vs. J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662. Epub 2023 Dec 28. J Phys Chem B. 2024. PMID: 38154096 Free PMC article.
284 results