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Material Type: Artigo
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Molecular Dynamics Simulation for AllHollingsworth, Scott A. ; Dror, Ron O.Neuron (Cambridge, Mass.), 2018-09, Vol.99 (6), p.1129-1143 [Periódico revisado por pares]United States: Elsevier IncTexto completo disponível |
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Material Type: Artigo
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GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkitPronk, Sander ; Páll, Szilárd ; Schulz, Roland ; Larsson, Per ; Bjelkmar, Pär ; Apostolov, Rossen ; Shirts, Michael R ; Smith, Jeremy C ; Kasson, Peter M ; van der Spoel, David ; Hess, Berk ; Lindahl, ErikBioinformatics, 2013-04, Vol.29 (7), p.845-854 [Periódico revisado por pares]England: Oxford University PressTexto completo disponível |
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Material Type: Artigo
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Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulationsJung, Jaewoon ; Nishima, Wataru ; Daniels, Marcus ; Bascom, Gavin ; Kobayashi, Chigusa ; Adedoyin, Adetokunbo ; Wall, Michael ; Lappala, Anna ; Phillips, Dominic ; Fischer, William ; Tung, Chang‐Shung ; Schlick, Tamar ; Sugita, Yuji ; Sanbonmatsu, Karissa Y.Journal of computational chemistry, 2019-08, Vol.40 (21), p.1919-1930 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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CHARMM: The biomolecular simulation programBrooks, B.R ; Brooks, C.L. III ; Mackerell, A.D. Jr ; Nilsson, L ; Petrella, R.J ; Roux, B ; Won, Y ; Archontis, G ; Bartels, C ; Boresch, S ; Caflisch, A ; Caves, L ; Cui, Q ; Dinner, A.R ; Feig, M ; Fischer, S ; Gao, J ; Hodoscek, M ; Im, W ; Kuczera, K ; Lazaridis, T ; Ma, J ; Ovchinnikov, V ; Paci, E ; Pastor, R.W ; Post, C.B ; Pu, J.Z ; Schaefer, M ; Tidor, B ; Venable, R.M ; Woodcock, H.L ; Wu, X ; Yang, W ; York, D.M ; Karplus, MJournal of computational chemistry, 2009-07, Vol.30 (10), p.1545-1614 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β‑LactamasesHirvonen, Viivi H. A ; Mulholland, Adrian J ; Spencer, James ; van der Kamp, Marc WACS catalysis, 2020-06, Vol.10 (11), p.6188-6196 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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A method of incorporating rate constants as kinetic constraints in molecular dynamics simulationsBrotzakis, Z Faidon ; Vendruscolo, Michele ; Bolhuis, Peter GProceedings of the National Academy of Sciences - PNAS, 2021-01, Vol.118 (2) [Periódico revisado por pares]United States: National Academy of SciencesTexto completo disponível |
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Material Type: Artigo
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The Amber biomolecular simulation programsCase, David A. ; Cheatham III, Thomas E. ; Darden, Tom ; Gohlke, Holger ; Luo, Ray ; Merz Jr, Kenneth M. ; Onufriev, Alexey ; Simmerling, Carlos ; Wang, Bing ; Woods, Robert J.Journal of computational chemistry, 2005-12, Vol.26 (16), p.1668-1688 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Biomolecular Modeling and Simulation: A Prospering Multidisciplinary FieldSchlick, Tamar ; Portillo-Ledesma, Stephanie ; Myers, Christopher G ; Beljak, Lauren ; Chen, Justin ; Dakhel, Sami ; Darling, Daniel ; Ghosh, Sayak ; Hall, Joseph ; Jan, Mikaeel ; Liang, Emily ; Saju, Sera ; Vohr, Mackenzie ; Wu, Chris ; Xu, Yifan ; Xue, EvaAnnual review of biophysics, 2021-05, Vol.50 (1), p.267-301 [Periódico revisado por pares]United States: Annual ReviewsTexto completo disponível |
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Material Type: Artigo
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MesoBioNano explorer-A universal program for multiscale computer simulations of complex molecular structure and dynamicsSolov'yov, Ilia A. ; Yakubovich, Alexander V. ; Nikolaev, Pavel V. ; Volkovets, Ilya ; Solov'yov, Andrey V.Journal of computational chemistry, 2012-11, Vol.33 (30), p.2412-2439 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Efficient molecular dynamics using geodesic integration and solvent–solute splittingLeimkuhler, Benedict ; Matthews, CharlesProceedings of the Royal Society. A, Mathematical, physical, and engineering sciences, 2016-05, Vol.472 (2189), p.20160138-20160138 [Periódico revisado por pares]England: The Royal Society PublishingTexto completo disponível |