In-silico study of the adsorption of H2, CO and CO2 chemical species on (TiO2)n n=15-20 clusters: The (TiO2)19 case as candidate promising [0.03%]
(H₂，CO和CO₂化学物种在(TiO₂)n(n=15-20)团簇上的吸附：(TiO₂)₁₉作为候选体的研究
A Bautista Hernández,E Chigo Anota,F Severiano Carrillo et al.
A Bautista Hernández et al.
In order to obtain an adsorption tendency of H2, CO and CO2 molecules on (TiO2)n n = 15-20 clusters, DFT calculations were carried out to evaluate the interaction among these systems. The (TiO2)19 cluster emerges as the best candidate to st...
Computational investigation of potent inhibitors against SARS-CoV-2 2'-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and binding free energy calculations [0.03%]
针对SARS-CoV-2 2'-O-甲基转移酶(nsp16)的强效抑制剂的计算研究：基于结构的药效团建模、分子对接、分子动力学模拟及结合自由能计算
Liying Shi,Zeyu Wen,Yu Song et al.
Liying Shi et al.
The Coronavirus Disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection, has created unprecedented public health and economic crises around the world. SARS-CoV-2 2'-O-methyltransferase (...
PIPs from Fragaria vesca: A structural analysis of native and mutated protein [0.03%]
草莓FrvaPIP蛋白的结构研究及点突变分析
Rodríguez-Cabello Francisca,Moya-León M Alejandra,Arévalo Bárbara et al.
Rodríguez-Cabello Francisca et al.
Aquaporins are an ancient family of membrane channel proteins present in all eukaryotes and most prokaryotes, and apart from water, allow the transport of neutral solutes and organic compounds through the pore. These proteins are essential ...
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study [0.03%]
用于人工光合作性传感器、吸附剂和光催化剂的铝装饰石墨氮化碳量子点的密度泛函理论研究
Rathab Abbass,Hussein Humedy Chlib Alkaaby,Zainab Jawad Kadhim et al.
Rathab Abbass et al.
In this project, we have investigated the possibility of mimicking the natural photosynthesis, as well as sensing and adsorption application of aluminum decorated graphitic C3N4 (Al-g-C3N4) QDs (toward some air pollutants containing CO, CO2...
Theoretical investigation on hydrolysis mechanism of cis-platin analogous Pt(II)/Pd(II) complex by DFT calculation and molecular docking approach for their interaction with DNA & HSA [0.03%]
基于DFT计算及分子对接的Pt(II)/Pd(II)类顺铂配合物与DNA、HSA作用及水解机理的理论研究
Saikat Mandal,Angana Pan,Rituparna Bhaduri et al.
Saikat Mandal et al.
The properties to be an active drug candidate of the complex Pt(TEEDA)Cl2, C1; Pd(TEEDA)Cl2, C2 and their hydrolysed product [Pt(TEEDA)(OH2)2]2+, C1' and [Pd(TEEDA)(OH2)2]2+, C2' were predicted by Lipinski's rule of 5 and PASS (prediction o...
Point mutation consideration in CcO protein of the electron transfer chain by MD simulation [0.03%]
分子动力学模拟指导的电子传递链CcO蛋白点突变研究
Mahnaz Shojapour,Somayeh Farahmand
Mahnaz Shojapour
In Acidithiobacillus ferrooxidans, proteins such as CcO are present in the electron transport pathway. They cause ferrous iron oxidation to ferric leading to the electron release. CcO has two copper atoms (CuA, CuB). CuA plays an important ...
A bibliometric analysis of the Journal of Molecular Graphics and Modelling: An update [0.03%]
Journal of Molecular Graphics and Modeling期刊的计量学分析：更新版
Peter Willett
Peter Willett
This paper provides a bibliometric review of the articles published in the Journal of Molecular Graphics and Modelling (formerly the Journal of Molecular Graphics). The journal has grown rapidly since its establishment in 1983, with article...
Targeting the gp130_D5 domain through pharmacophore modelling and structure-based virtual screening using natural plant products: A detailed molecular dynamics study for development of novel anti-cancer therapeutics [0.03%]
基于植物天然产物的药效团建模和结构基础虚拟筛选靶向gp130_D5区域：开发新型抗癌药物的分子动力学研究
Sujay Ray,Shreya Luharuka
Sujay Ray
An overexpression and upregulation has been observed in the activity of LIF in various cancers which leads to the worsening prognosis of numerous patients. Domain D5 of gp130 forms a crucial part of the downstream signalling pathway necessa...
Efficient hole transport materials based on naphthyridine core designed for application in perovskite solar photovoltaics [0.03%]
基于萘啶核设计的高效空穴传输材料应用于钙钛矿太阳能电池中
Morteza Vatanparast,Zahra Shariatinia
Morteza Vatanparast
Naphthyridine-based compounds with a donor-acceptor-donor (D-A-D) skeleton were considered as hole transport materials (HTMs) for perovskite solar cells (PSCs). The optical characteristics, stability, solubility, Hirshfeld surface analysis,...
The origins of the Journal [0.03%]
期刊的起源
Graham Richards
Graham Richards
An account of the origins of The Journal of Molecular Graphics, now the Molecular Graphics and Modelling Society, first edited by Andrew Morffew and then the author. ...