云南高校图书馆联盟文献共享服务平台- POISSON-BOLTZMANN

POISSON-BOLTZMANN: 作品数：19被引量：14H指数：1; 导出分析报告; 相关领域：理学更多>>; 相关作者：陈波李姣张智雄郑仲刘春立更多>>; 相关机构：浙江大学华中科技大学湖南大学北京大学更多>>; 相关期刊：《Communications in Computational Physics》《Science China Chemistry》《World Journal of Gastroenterology》《Chinese Physics B》更多>>; 相关基金：国家自然科学基金国家留学基金更多>>

Improving performance of screening MM/PBSA in protein–ligand interactions via machine learning: 《Chinese Physics B》2025年第1期486-496,共11页Yuan-Qiang Chen Yao Xu Yu-Qiang Ma Hong-Ming Ding; Project supported by the National Natural Science Foundation of China (Grant Nos. 12222506, 12347102, 12447164, and 12174184)。; Accurately estimating protein–ligand binding free energy is crucial for drug design and biophysics, yet remains a challenging task. In this study, we applied the screening molecular mechanics/Poisson–Boltzmann surfa...; 关键词：molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) binding free energy machine learning protein-ligand interaction

Evaluation on performance of MM/PBSA in nucleic acid-protein systems: 《Chinese Physics B》2022年第4期727-732,共6页Yuan-Qiang Chen Yan-Jing Sheng Hong-Ming Ding Yu-Qiang Ma; Project supported by the National Natural Science Foundation of China(Grant Nos.11874045 and 11774147)。; The molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) method has been widely used in predicting the binding affinity among ligands,proteins,and nucleic acids.However,the accuracy of the predicted binding ene...; 关键词：molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) screening electrostatic interaction PROTEIN nucleic acid molecular dynamics simulation

Nanoparticle Charge in Fluid from Atomic Force Microscopy Forces within the Nonlinear Poisson-Boltzmann Equation: 《Journal of Applied Mathematics and Physics》2018年第6期1315-1323,共9页Fredy R. Zypman; We consider the problem of measuring the electric charge of nanoparticles immersed in a fluid electrolyte. We develop a mathematical framework based on the solution of the nonlinear Poisson-Boltzmann equation to obtai...; 关键词：NONLINEAR Differential Equations POISSON-BOLTZMANN equation ATOMIC Force Microscopy COLLOIDAL Interaction DEBYE Length

Analytical Polarizable Continuum Model for Wavelets on NURBS Patches被引量：1: 《Applied Mathematics》2017年第8期1045-1073,共29页Maharavo Randrianarivony; This article concerns the application of wavelet techniques on molecular surfaces constituted of four-sided patches. The Polarizable Continuum Model, which is governed by the Poisson-Boltzmann equation, is treated by ...; 关键词：Polarizable CONTINUUM Model Wavelet POISSON-BOLTZMANN Patch Electrostatic SOLVATION Energy

Poisson-Boltzmann与Donnan模型计算压实膨润土孔隙水与外部溶液间离子平衡的差异性比较: 《物理化学学报》2013年第6期1209-1218,共10页田文宇刘晓宇黎春王路化郑仲刘春立; 国家自然科学基金(11075006,91026010);核设施退役和放射性废物治理科研专项(科工计[2007]840号,[2012]851号)资助项目~~; 压实膨润土孔隙水与外部溶液之间的离子平衡是影响离子在压实膨润土中扩散的影响因素之一,表征这一平衡的离子平衡系数可用压实膨润土的宏观属性参数通过Donnan模型计算得到.通过对膨润土主体矿物蒙脱石的TOT层结构单元进行简化,构建了...; 关键词：膨润土孔隙水离子平衡 Donnan模型 Poisson-Boltzmann模型

Poisson-Boltzmann Calculations:van der Waals or Molecular Surface?: 《Communications in Computational Physics》2013年第1期1-12,共12页Xiaodong Pang Huan-Xiang Zhou; The Poisson-Boltzmann equation is widely used for modeling the electrostatics of biomolecules,but the calculation results are sensitive to the choice of the boundary between the low solute dielectric and the high solv...; 关键词：Poisson-Boltzmann calculation biomolecular electrostatics dielectric boundary van der Waals surface molecular surface

Between Algorithm and Model:Different Molecular Surface Definitions for the Poisson-Boltzmann Based Electrostatic Characterization of Biomolecules in Solution: 《Communications in Computational Physics》2013年第1期61-89,共29页Sergio Decherchi Jose Colmenares Chiara Eva Catalano Michela Spagnuolo Emil Alexov Walter Rocchia; supported by NIGMS,NIH,grant number,1R01GM093937-01.; The definition of a molecular surface which is physically sound and computationally efficient is a very interesting and long standing problem in the implicit solvent continuum modeling of biomolecular systems as well ...; 关键词：Molecular surface Connolly surface blobby surface skin surface POISSON-BOLTZMANN

Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver: 《Communications in Computational Physics》2013年第1期107-128,共22页Bo Zhang Benzhuo Lu Xiaolin Cheng Jingfang Huang Nikos P.Pitsianis Xiaobai Sun JAndrew McCammon; supported by NSF,DOE,HHMI,and NIH(B.Z./X.S./N.P.:NSF 0905164,B.Z./J.H.:NSF 0811130 and NSF 0905473,J.A.M.:NSF MCB1020765 and NIH GM31749);the NSF Center of Theoretical Biological Physics(CTBP);partially funded by the Chinese Academy of Sciences,the State Key Laboratory of Scientific/Engineering Computing,and the China NSF(NSFC1097218).; This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann(AFMPB)solver.We introduce and discuss the following components in order:the Poi...; 关键词：Biomolecular system ELECTROSTATICS Poisson-Boltzmann equation fast multipole methods mesh generation directed acyclic graph dynamic prioritization PARALLELIZATION

An Adaptive,Finite Difference Solver for the Nonlinear Poisson-Boltzmann Equation with Applications to Biomolecular Computations: 《Communications in Computational Physics》2013年第1期150-173,共24页Mohammad Mirzadeh Maxime Theillard Asdis Helgadottir David Boy Frederic Gibou; supported in part by the W.M.Keck Foundation,by the Institute for Collaborative Biotechnologies through contract no.W911NF-09-D-0001 from the U.S.Army Research Office;by ONR under grant agreement N00014-11-1-0027;by the National Science Foundation under grant agreement CHE 1027817;by the Department of Energy under grant agreement DE-FG02-08ER15991.; We present a solver for the Poisson-Boltzmann equation and demonstrate its applicability for biomolecular electrostatics computation.The solver uses a level set framework to represent sharp,complex interfaces in a sim...; 关键词：POISSON-BOLTZMANN non-graded adaptive grid octree data structure level set irregular domain hybrid finite volume/finite difference

DelPhi Web Server:A Comprehensive Online Suite for Electrostatic Calculations of Biological Macromolecules and Their Complexes: 《Communications in Computational Physics》2013年第1期269-284,共16页Subhra Sarkar Shawn Witham Jie Zhang Maxim Zhenirovskyy Walter Rocchia Emil Alexov; supported by a grant from the Institute of General Medical Sciences,National Institutes of Health,award number 1R01GM093937.; Here we report a web server,the DelPhi web server,which utilizes DelPhi program to calculate electrostatic energies and the corresponding electrostatic potential and ionic distributions,and dielectric map.The server p...; 关键词：DELPHI ELECTROSTATICS proteins continuum models electrostatic potential finitedifference Poisson-Boltzmann solver

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

POISSON-BOLTZMANN

检索结果分析

下载全文

高级检索检索式检索

时间限定

期刊范围

学科限定全选

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

POISSON-BOLTZMANN

检索结果分析

下载全文

用户登录

高级检索检索式检索