2. 您的位置
3. 首页
4. 会议论文
5. BAR-based Optimum Adaptive Sampling Regime for Variance Minimization for Alchemical Transformation

BAR-based Optimum Adaptive Sampling Regime for Variance Minimization for Alchemical Transformation

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：xmingfu

【摘 要】

：

The efficiency of alchemical free energy simulation with staging strategy is improved by adaptively manipulating the significance of each ensemble followed by importance sampling.

【作 者】

：

Zhao X.Sun Xiao H.Wang John Z.H.Zhang 

【机 构】

：

State Key Laboratory of Precision Spectroscopy,Institute of Theoretical and Computational Science,Ea

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

下载到本地 , 更方便阅读

下载此文 赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　The efficiency of alchemical free energy simulation with staging strategy is improved by adaptively manipulating the significance of each ensemble followed by importance sampling.

其他文献

The Excited-State Decay Mechanism of Thio-Substituted Nucleobases in the Gas Phase,Microsolvated Sur

The photophysics of thio-substituted nucleobases has been extensively studied computationally in the past years due to their significant potential as photosensitizers in photodynamic therapy.[1-3] How

会议

Photodynamic TherapyPhotophysical MechanismThio-Substituted Nucleobases

Cu-Ni core-shell nanoparticles:structure,stability,electronic and magnetic properties:a spin-polariz

Bimetallic core-shell nanoparticles(CSNPs)have attracted great interest not only because of their superior stability,selectivity,and catalytic activity,but also due to their tunable properties achieve

会议

Cu-Nicore-shell nanoparticlestabilitycharge transferelectronicand magnetic p

Density Functional Study of Syngas Conversion to Ethanol on Rhodium Catalyst

High selectively synthesis from syngas to ethanol is the important way to further improve the economic benefits in the underground coal gasification,ethanol as alternative to petroleum-derived fuels c

会议

SyngasEthanolRhodium

BP5 Monolayer with Multiferroicity and Negative Poisson's Ratio:A Prediction by Global Optimiza

Based on variable components global optimization Cuttlefish algorithm,we predict a stable two-dimensional(2D)phase of boron phosphide with 1∶5 stoichiometry,i.e.boron pentaphosphide(BP5)monolayer,whic

会议

boron phosphidemultiferroicitynegative Poisson's rationanomaterialgloba

Theoretical Studies on Antitumor and DNA-cleavage Mechanisms of Copper(Ⅱ)Complexes

Exploring novel anticancer drugs with high efficacy and less toxicity has attracted much attention in the past few decades 1.Here,we select the experimentally reported Cu(Ⅱ)complexes 2 [Cu(bimda)(diim

会议

DNA cleavageRedox potentialReorganization energy

Theoretical Study on the Effect of “Heavy-atom Substitution” and “Aromatic Substitution” on Donor-Ac

Donor-Acceptor organic copolymer is the third generation of organic semiconductors,which has a mobility comparable to that of inorganic semiconductors.

会议

Blue phosphorescent platinum(Ⅱ)complexes with phenylene-bridged pincer ligands:a theoretical insight

The electronic structures and photophysical properties of a series of blue phosphorescent heteroleptic platinum complexes with phenylene-bridged pincer ligands have been investigated theoretically.

会议

phosphorescencespin-orbit coupling

Theoretical Studies on the Nonlinear Optical Properties of Hybrid Carbon Nanotubes with the Triangul

Based on the ab initio calculations,we first investigated the nonlinear optical(NLO)properties of the doped carbon nanotube(CNT)systems with the triangular BN nanodot.

会议

NLO propertyTriangular BN nanodotCarbon nanotubeThe first hyperpolarizability

杂化集成机器学习在化学数据库中的应用

机器学习方法是人工智能目前最活跃的一个分支，它的应用也越来越广泛。在计算化学领域应用机器学习方法可以用来设计具有良好活性的分子结构、改进算法、拟合参数等。

会议

集成机器学习化学数据库回归模型预测精度

Theoretical method and mechanism study of potential energy surface of solid to solid phase transitio

Phase transition is the important part of material science research,which occurs throughout the microscopic to macroscopic world and has a significant effect on the properties and applications of mate

会议