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Solvation energy of biomolecular structures: A study of the effect of salt on biomolecules through implicit as well as explicit solvation methods

机译：生物分子结构的溶剂化能量：通过隐含的盐对生物分子的影响以及显式溶剂化方法研究

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作者
Date, Mihir Shashikant;
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作者单位

Clemson University;

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授予单位 Clemson University;
学科
学位 Ph.D.
年度 2012
页码 163 p.
总页数 163
原文格式 PDF
正文语种 eng
中图分类 AAI3550143;
关键词
Computational chemistry; Hydrophobic effect; Poisson-Boltzmann; Protein stability; Salt effects;

机译：计算化学;疏水效果;Poisson-Boltzmann;蛋白质稳定性;盐效应;

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1. Are Mixed Explicit/implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models [J] . Kamerlin SCL, Haranczyk M, Warshel A Chemphyschem: A European journal of chemical physics and physical chemistry . 2009,第7期

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2. Connecting Free Energy Surfaces in Implicit and Explicit Solvent: An Efficient Method To Compute Conformational and Solvation Free Energies [J] . Deng Nanjie, Zhang Bin W., Levy Ronald M. Journal of chemical theory and computation: JCTC . 2015,第6期

机译：在隐式和显式溶剂中连接自由能表面：计算构象和溶剂化自由能的一种有效方法
3. Evaluation of salt bridge structure and energetics in peptides using explicit, implicit, and hybrid solvation models [J] . Okur A, Wickstrom L, Simmerling C Journal of chemical theory and computation: JCTC . 2008,第3期

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4. Stability Analysis of Explicit and Semi-implicit Euler Methods for Solving Stochastic Delay Differential Equations [C] . Norhayati Rosli, Noor Amalina Nisa Ariffin, Yeak Su Hoe, International Conference on Computing, Mathematics and Statistics . 2019

机译：求解随机延迟微分方程的明确和半隐含欧拉方法的稳定性分析
5. Implicit-Explicit Time stepping for a Two-Dimensional Inviscid Fluid-Structure Interaction Solver. [D] . Bailoor, Shantanu. 2016

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6. Connecting Free Energy Surfaces in Implicit and Explicit Solvent: an Efficient Method to Compute Conformational and Solvation Free Energies [O] . Nanjie Deng, Bin W. Zhang, Ronald M. Levy -1

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7. Evaluation of Salt Bridge Structure and Energetics in Peptides Using Explicit, Implicit, and Hybrid Solvation Models [O] . -1

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Solvation energy of biomolecular structures: A study of the effect of salt on biomolecules through implicit as well as explicit solvation methods

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