atomic hydration potentials using a monte carlo reference state (mcrs) for protein solvation modeling原子水化潜力应用蒙特卡罗参考状态(mcr)蛋白质溶解建模.pdfVIP

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atomic hydration potentials using a monte carlo reference state (mcrs) for protein solvation modeling原子水化潜力应用蒙特卡罗参考状态(mcr)蛋白质溶解建模.pdf

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atomic hydration potentials using a monte carlo reference state (mcrs) for protein solvation modeling原子水化潜力应用蒙特卡罗参考状态(mcr)蛋白质溶解建模

BMC Structural Biology BioMed Central Research article Open Access Atomic hydration potentials using a Monte Carlo Reference State (MCRS) for protein solvation modeling 1 1,2 Sergei V Rakhmanov* and Vsevolod J Makeev Address: 1Institute of Genetics and Selection of Industrial Microorganisms, State Research Centre GosNIIgenetika, 1st Dorozhny proezd, 1, Moscow, Russia and 2Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Vavilova str. 32, Moscow, Russia Email: Sergei V Rakhmanov* - sergeira@genetika.ru; Vsevolod J Makeev - makeev@genetika.ru * Corresponding author Published: 30 March 2007 Received: 15 September 2006 Accepted: 30 March 2007 BMC Structural Biology 2007, 7:19 doi:10.1186/1472-6807-7-19 This article is available from: /1472-6807/7/19 © 2007 Rakhmanov and Makeev; licensee BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Abstract Background: Accurate description of protein interaction with aqueous solvent is crucial for modeling of protein folding, protein-protein interaction, and drug design. Efforts to build a working description of solvation, both by continuous models and by molecular dynamics, yield controversial results. Specifically constructed knowledge-