The vibronic absorption spectrum and electronic properties of Azure B in aqueous solution: TD-DFT/DFT study [0.03%]
基于TD-DFT/DFT研究Azure B水溶液的振动电子吸收光谱及电子性质
Lyudmila O Kostjukova,Svetlana V Leontieva,Victor V Kostjukov
Lyudmila O Kostjukova
The vibronic absorption spectrum of Azure B (AB) in an aqueous solution is calculated using the time-dependent density functional theory (TD-DFT). The results of calculations are analyzed using all hybrid functionals supported by Gaussian16...
Influence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation [0.03%]
姜黄素和鼠李茋对α-突触核蛋白低聚物通用属性影响的分子动力学模拟研究
Mahrokh Rezaei Kamelabad,Jaber Jahanbin Sardroodi,Alireza Rastkar Ebrahimzadeh et al.
Mahrokh Rezaei Kamelabad et al.
Alpha-Synuclein (αS) is a protein involved in Parkinson's disease (PD) and is probably the main cause of the pathology of the disease. During pathogenesis, αS monomers aggregate, leading to the formation of a variety of oligomeric species...
Modeling protein association from homogeneous to mixed environments: A reaction-diffusion dynamics approach [0.03%]
从均质到混合环境的蛋白质关联建模：一种反应-扩散动力学方法
Suraj Kumar Sahu,Mithun Biswas
Suraj Kumar Sahu
Protein-protein association in vivo occur in a crowded and complex environment. Theoretical models based on hard-core repulsion predict stabilization of the product under crowded conditions. Soft interactions, on the contrary, can either st...
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review [0.03%]
膜分离和多孔材料的分子动力学模拟：现状及展望综述
Arash Mollahosseini,Amira Abdelrasoul
Arash Mollahosseini
Computational frameworks have been under specific attention within the last two decades. Molecular Dynamics (MD) simulations, identical to the other computational approaches, try to address the unknown question, lighten the dark areas of un...
Regio- and stereoselectivity of the [3+2] cycloaddition of nitrones with methyl-acetophenone: A DFT investigation [0.03%]
硝酮与甲基苯甲醛的[3+2]环加成反应区域选择性和立体选择性的DFT研究
Mohamed Oussama Zouaghi,Mohamed Yassine Doggui,Youssef Arfaoui
Mohamed Oussama Zouaghi
A theoretical study of the regio- and stereoselectivities of the [3 + 2] cycloaddition reactions of nitrones with substituted alkene (methyl acetophenone) is investigated using density functional theory (DFT) and carried out at B3LYP/6-311+...
Molecular simulation of nano polyhedral oligomeric silsesquioxane doping effect on the properties of two-component crosslinked epoxy resin [0.03%]
纳米多面体低聚倍半硅氧烷对双组份交联型环氧树脂增韧分子模拟研究
Jun Xie,Chaoxuan Xiao,Lei Zhang et al.
Jun Xie et al.
Epoxy resin (EP) has been extensively used in the field of insulation for its excellent electrical strength, mechanical property, chemical stability, and low cost. In this paper, computer molecular simulation is used to analyze the influenc...
A theoretical study of supramolecular aggregation of polydopamine tetramer subunits in aqueous solution [0.03%]
聚多巴胺四聚体亚基水溶液超分子聚集的理论研究
Janchai Yana,Natthiti Chiangraeng,Piyarat Nimmanpipug et al.
Janchai Yana et al.
Conformational search for the most stable geometry connection of 16 sets of polydopamine (PDA) tetramer subunits has been systematically investigated using density functional theory (DFT) calculations. Our results indicated that the more pl...
Examining the interactions scorpion venom peptides (HP1090, Meucin-13, and Meucin-18) with the receptor binding domain of the coronavirus spike protein to design a mutated therapeutic peptide [0.03%]
探究用于设计治疗性突变多肽的冠状病毒刺突蛋白受体结合域与蝎毒肽（HP1090、Meucin-13和Meucin-18）之间的相互作用
Karim Mahnam,Maryam Lotfi,Farzaneh Ahmadi Shapoorabadi
Karim Mahnam
The spike protein of SARS-CoV-2 (Severe Acute Respiratory Syndrome coronavirus 2) interacts with the ACE2 receptor in human cells and starts the infection of COVID-19 disease. Given the importance of spike protein's interaction with ACE2 re...
Finite-temperature effect in the O-acylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B [0.03%]
南极假丝酵母B型脂肪酶催化(R,S)-心得安O-乙酰化反应的有限温度效应研究
Daniel I Barrera Valderrama,Martha C Daza,Markus Doerr
Daniel I Barrera Valderrama
CalB is a triacylglycerol hydrolase (E.C.3.1.1.3) used in the O-acylation of the beta-adrenergic blocking agent (R,S)-propranolol. The catalytic mechanism involves two steps: enzyme acylation and enzyme deacylation. The enantioselectivity o...
Structural insight into locked nucleic acid based novel antisense modifications: A DFT calculations at monomer and MD simulations at oligomer level [0.03%]
基于锁核酸的新型反义修饰结构见解：单体的DFT计算及寡聚物的分子动力学模拟
Mallikarjunachari V N Uppuladinne,Dikshita Dowerah,Uddhavesh B Sonavane et al.
Mallikarjunachari V N Uppuladinne et al.
In the present study, five novel LNA based antisense modifications have been proposed. A conformational search was carried out using TANGO, followed by geometry optimization using MOPAC. Based on their electronic energies the most stable co...