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Material Type: Artigo
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Rapid parameterization of small molecules using the force field toolkitMayne, Christopher G. ; Saam, Jan ; Schulten, Klaus ; Tajkhorshid, Emad ; Gumbart, James C.Journal of computational chemistry, 2013-12, Vol.34 (32), p.2757-2770 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Molecular Dynamics Simulations of RNA Motifs to Guide the Architectural Parameters and Design Principles of RNA NanostructuresPerdomo, Valentina Abondano ; Kim, TaejinMethods in molecular biology (Clifton, N.J.), 2023, Vol.2709, p.3-29New York, NY: Springer USSem texto completo |
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Material Type: Artigo
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CHARMM‐GUI DEER facilitator for spin‐pair distance distribution calculations and preparation of restrained‐ensemble molecular dynamics simulationsQi, Yifei ; Lee, Jumin ; Cheng, Xi ; Shen, Rong ; Islam, Shahidul M. ; Roux, Benoît ; Im, WonpilJournal of computational chemistry, 2020-02, Vol.41 (5), p.415-420 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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Molecular dynamics simulation on vegetable oil modified model asphaltSonibare, Kolawole ; Rucker, George ; Zhang, LiqunConstruction & building materials, 2021-02, Vol.270 (C), p.121687, Article 121687 [Periódico revisado por pares]United Kingdom: Elsevier LtdTexto completo disponível |
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Material Type: Artigo
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SwissParam: A fast force field generation tool for small organic moleculesZoete, Vincent ; Cuendet, Michel A. ; Grosdidier, Aurélien ; Michielin, OlivierJournal of computational chemistry, 2011-08, Vol.32 (11), p.2359-2368 [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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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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The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state propertiesRiahi, Saleh ; Rowley, Christopher N.Journal of computational chemistry, 2014-10, Vol.35 (28), p.2076-2086 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactionsSoteras Gutiérrez, Ignacio ; Lin, Fang-Yu ; Vanommeslaeghe, Kenno ; Lemkul, Justin A. ; Armacost, Kira A. ; Brooks, Charles L. ; MacKerell, Alexander D.Bioorganic & medicinal chemistry, 2016-10, Vol.24 (20), p.4812-4825 [Periódico revisado por pares]England: Elsevier LtdTexto completo disponível |
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Material Type: Artigo
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Mechanical properties of lipid bilayers from molecular dynamics simulationVenable, Richard M. ; Brown, Frank L.H. ; Pastor, Richard W.Chemistry and physics of lipids, 2015-11, Vol.192, p.60-74 [Periódico revisado por pares]Ireland: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bondsWeiser, Laura J. ; Santiso, Erik E.Journal of computational chemistry, 2019-08, Vol.40 (22), p.1946-1956 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |