位置：成果数据库 > 会议 > 会议详情页
Rapid Prediction of the Hydrogen Bond Cooperativity in Amide Chains
  • 所属机构名称：辽宁师范大学
  • 会议名称：The 5th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC)
  • 成果类型：会议
  • 会场：Xiamen City, PEOPLES R CHINA
  • 相关项目：生物分子水溶液体系中非共价相互作用的理论研究－探讨其分子识别机理及质子和能量传递过程
作者： Chang-Sheng Wang|Xiao-Nan Jiang|
同会议论文项目
生物分子水溶液体系中非共价相互作用的理论研究－探讨其分子识别机理及质子和能量传递过程
期刊论文 137 会议论文 68
同项目会议论文
开关启动及水桥介导的受体和配体分子识别过程
计算受体-配体结合自由能的GB-ABEEMsp力场方法
应用ABEEMsp力场及静电溶剂化模型融合进LIE方法计算结合自由能
光谱探针法模拟研究单臂纳米管内受限溶液结构
凝聚相模拟中原子点电荷的快速计算方法
计算受体-配体结合自由能的GB-ABEEMσπ力场方法
应用ABEEMsp模型原位估算单根氢键能量
Molecular Face Theory (MFT) II. The Topology Analysis of the (PAEM) and Correlation between the Elec
分子形貌理论(MFT)与马氏反应的区位选择性
构建新一代浮动电荷分子力场-水体系
构建新一代浮动电荷分子力场
A polarizable force field using multiple fluctuating partial charges per atom and its applications
Molecular Face Theory (MFT) I. Molecular Face and local descriptors of reactivity mapping on the mol
A combined QM and MM study on the stability of human telomeric G-quadruplex
Evaluation of the Hydrogen Bond Cooperativity in Amide Chains
纳米限制溶液中振动光谱分子探针的模拟研究
发展新一代极化分子力场
应用ABEEM/MM浮动电荷分子力场对Sr~(2+)、Ba~(2+)水溶液的研究
应用ABEEMσπ/MM研究核苷的构象
CCl_4液体及离子溶剂化的ABEEM/MM分子动力学模拟研究
水分子二聚体十种构象的ab initio和ABEEM/MM方法的精密研究
反胶团的数学建模及其稳定性研究
Theoretical study of N-acetyl-L-alanine -N′-methylamide in water clusters,
氢键作用能的原位估算
The Mixed Quantum-Classical Molecular Dynamics Study of Vibrational Frequency Shift of I 2 in Argon
Developing an ABEEM fluctuating charge force field for proteins and DNAs
An analytic function for quick simulate of the N-H…O=C hydrogen- bonding interaction in peptides and
An Analytic Function for Modeling Hydrogen Bond Interactions
Developing an ABEEM Fluctuating Charge Force Field for biological molecules
Revelation of Large Cavity in Liquid Water in terms of (H2O)-7P ABEEM/MM Model
The Mixed Quantum Classical Molecular Dynamics Study of Diatomic Molecule Vibrational Frequency Shif
Quick prediction of the N-H…O=C and C-H…O=C hydrogen-bonding strength in peptides and proteins
快速预测多肽体系中氢键强度的新方法
纳米碳管限制体内I2/Ar溶液的分子动力学模拟研究
分子单电子作用势与化学成键
二甲基磷酸酯阴离子的从头计算和ABEEM/MM研究
氢键强度的原位估算
估算b-肽中N-H…O=C分子内氢键键能
分子动力学模拟纳米尺寸限制体系下氬溶剂中I2的振动能量弛豫
Interaction of telomestatin with G-quadruplex d[AG3(T2AG3)3]
环戊二烯与小环烯烃的Diels-Alder反应的立体选择性
应用ABEEM/MM力场对HIV-1蛋白酶活性中心的研究
Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/M
“新一代浮动电荷分子力场的建立和应用
生物大分子结构的ABEEM/MM力场模拟
应用ABEEM/MM模型研究溶解自由能
应用ABEEM/MM研究尿素与氨基酸的相互作用
由ABEEM- σπ模型的局域软度和硬度预测典型不对称烯烃加成反应的机制
Aβ肽水溶液构象转变的分子动力学模拟
使用ABEEM/MM力场研究磷酸二甲酯阴离子的水合
Development of an ABEEMσπ polarizable force field using multiple fluctuating charges per atom
G-四链体受体与药物小分子对接的模拟研究
分子中单电子作用力和电子交流的理论探索
分子中单电子作用力和电子交流的理论探索
碳纳米管下水溶液中振动光谱探针的模拟研究
ABEEM/MM Fluctuating Charge Model for Proteins
A novel molecular intrinsic characteristic frontier electron density approach for demonstrating Mark
A study of urea in water clusters: Based on ABEEM/MM
QM/MM Monte Carlo studies on the hydration of uracil, thymine and 6-methyuracil
Development of ABEEM/MM Fluctuating Charge Molecular Force Field
The ABEEM/MM，Parameter Optimization for Nucleic Acids
Theoretical study on the intramolecular seven- and ten-membered ring N-H···O=C H-bond energies for g
Molecular Face Theory (MFT) III. Molecular Surface Area and Volume Defined and Calculated from the M
纳米限制溶液中振动光谱分子探针的理论研究和模拟应用
The Topology Analysis of the (PAEM) and Local descriptors of reactivity mapping on the Molecular Fac
Studies on the ion salvation in terms of the ABEEM/MM Fluctuating Charge Molecular Force Field
Modeling on methanol clusters in terms of ab initio and ABEEM/MM methods