Xue Wu Zhang,Yee Leng Yap
Xue Wu Zhang
Based on molecular modeling techniques we constructed a rational 3D model of ORF3 in SARS coronavirus (SARS-CoV). Our studies suggest that the function of ORF3 could be involved in FAD/NAD binding according to its predicted structure and co...
The 3D structure analysis of SARS-CoV S1 protein reveals a link to influenza virus neuraminidase and implications for drug and antibody discovery [0.03%]
SARS-CoV S1蛋白的三维结构分析及其与流感病毒神经氨酸酶的关联性为药物和抗体研发提供新思路
Xue Wu Zhang,Yee Leng Yap
Xue Wu Zhang
The spike protein of SARS-associated coronavirus (SARS-CoV) is an important target for anti-SARS drug discovery. Its S1 domain is responsible for receptor binding and SARS-CoV entry into cells. In this study, we constructed a rational 3D mo...
Structural similarity between HIV-1 gp41 and SARS-CoV S2 proteins suggests an analogous membrane fusion mechanism [0.03%]
HIV-1 gp41和SARS-CoV S2蛋白的结构相似性表明了类同的膜融合机制
Xue Wu Zhang,Yee Leng Yap
Xue Wu Zhang
SARS-associated coronavirus (SARS-CoV) has been identified as the causal agent of a new emerging disease: severe acute respiratory syndrome (SARS). Its spike protein S2 is responsible for mediating fusion of viral and cellular membrane. In ...
Ab initio study of the formation and degradation reactions of chlorinated phenols [0.03%]
从头算氯化酚的生成和降解反应研究
Cheri A McFerrin,Randall W Hall,Barry Dellinger
Cheri A McFerrin
The formation, stability, and reactivity of chlorinated phenoxyl radicials was studied using ab initio methods. All 19 congeners from mono- to penta-chlorinated species were considered. The radical species are formed in combustion reactions...
Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates [0.03%]
限制静电势原子部分电荷在多糖凝聚相模拟中的应用研究
R J Woods,R Chappelle
R J Woods
Charges derived from fitting a classical Coulomb model to quantum mechanical molecular electrostatic potentials (so called ESP-charges) are frequently used in simulations of macromolecules. Simulational methods that use ESP-charges generall...
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes [0.03%]
从头算量子力学/分子力学方法的发展及其在溶液及酶中反应机理模拟中的应用
Hao Hu,Weitao Yang
Hao Hu
Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simula...
Computational Study on the Conformations of Mitragynine and Mitragynaline [0.03%]
Mitragynine和Mitragynaline构象的计算研究
Haining Liu,Christopher R McCurdy,Robert J Doerksen
Haining Liu
A conformational search on mitragynine and mitragynaline, natural products isolated from the leaves of Mitragyna speciosa, was performed using the MMFF94s force field and the quantum mechanical B3LYP method. The main difference for the mitr...
The Kernel Energy Method: Construction of 3 & 4 tuple Kernels from a List of Double Kernel Interactions [0.03%]
核能量法：从双核相互作用列表构造三元和四元核组合的方法
Lulu Huang,Lou Massa
Lulu Huang
The Kernel Energy Method (KEM) provides a way to calculate the ab-initio energy of very large biological molecules. The results are accurate, and the computational time reduced. However, by use of a list of double kernel interactions a sign...
Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives [0.03%]
评价密度泛函、SCC-DFTB、双中心近似（NDDO）和分子力学方法对脯氨酰-亮氨酰-甘氨酰胺（PLG）及其结构衍生物的性能
Richard L Wood,Brendan J Young-Dixon,Abhrajeet Roy et al.
Richard L Wood et al.
Prolyl-leucyl-glycinamide (PLG) is a unique endogenous peptide that modulates dopamine receptor subtypes of the D(2) receptor family within the CNS. We seek to elucidate the structural basis and molecular mechanism by which PLG and its anal...