A Partial Nudged Elastic Band Implementation for Use with Large or Explicitly Solvated Systems [0.03%]
一种部分实施的捏伏带方法及其在大体系或显式溶剂化体系中的应用
Christina Bergonzo,Arthur J Campbell,Ross C Walker et al.
Christina Bergonzo et al.
The nudged elastic band method (NEB) can be used to find a minimum energy path between two given starting structures. This method has been available in the standard release of the Amber9 and Amber10 suite of programs. In this paper a novel ...
Computational Modeling of Inclusion Complexes of β-Cyclodextrin with enantiomers of Salsolinol, N-Methyl-Salsolinol, and 1-Benzyl-Tetrahydroisoquinoline [0.03%]
β-环糊精与萨尔素醇、N-甲基萨尔素醇和1-苄基四氢异喹啉对映体 inclusion 复合物的计算模型研究
Ming-Ju Huang,Zhe Quan,Yi-Ming Liu
Ming-Ju Huang
Capillary electrophoresis with β-CD as a chiral selector has successfully separated the two enantiomers of salsolinol, N-methyl-salsolinol, and 1-benzyl-tetrahydroisoquinoline. The migration times of each enantiomer in capillary electropho...
Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding [0.03%]
改进的经典力场和杂化量子力学/分子力学嵌入的点荷静电势的简单公式
G A Cisneros,S Na-Im Tholander,O Parisel et al.
G A Cisneros et al.
We present a simple damping scheme for point-charge electrostatics that could be used directly in classical force fields. The approach acts at the charge (or monopole) level only and allows the inclusion of short-range electrostatic penetra...
Evaluation of methods to cap molecular fragments in calculating energies of interaction in avian pancreatic polypeptide [0.03%]
评价封闭分子片段以计算鸟类胰多肽结合自由能的方法
Marcus P D Hatfield,Nicholas Y Palermo,József Csontos et al.
Marcus P D Hatfield et al.
The accuracy of the determination of the energy of interaction between Phe20 and the Pro5-Thr6-Tyr7-Pro8 complex inside the hydrophobic core of avian pancreatic polypeptide was investigated using three capping strategies for molecular fract...
The Role of Aromatic Residues in Stabilizing the Secondary and Tertiary Structure of Avian Pancreatic Polypeptide [0.03%]
芳香残基在稳定禽类胰多肽二级和三级结构中的作用
Nicholas Y Palermo,József Csontos,Richard F Murphy et al.
Nicholas Y Palermo et al.
Avian Pancreatic Polypeptide is a 36 residue protein that exhibits a tertiary fold. Results of previous experimental and computational studies indicate that the structure of aPP is stabilized more by non-bonded interactions than by the hydr...
Dominik Gront,Ulrich H E Hansmann,Andrzej Kolinski
Dominik Gront
In this work we present a new method for investigating local energy minima on a protein energy landscape. The CABS (CAlpha, CBeta and the center of mass of the Side chain) method was employed for generating protein models, but any other met...
Potential-derived point-charge model study of electrostatic interaction energies in some hydrogen-bonded systems [0.03%]
关于某些氢键体系静电相互作用能的势能导出点荷模型研究
N K Ray,M Shibata,G Bolis et al.
N K Ray et al.
Mulliken's atomic changes (MC) and potential derived (PD) point charges obtained from STO-3G wave functions are used to study the electrostatic interaction energies for a series of representative hydrogen-bonded complexes. The results of th...
Comparative Study
International journal of quantum chemistry. 1985:27:427-37. DOI:10.1002/qua.560270407 1985