首页 文献索引 SCI期刊 AI助手
期刊目录筛选

期刊名:Journal of molecular graphics & modelling

缩写:J MOL GRAPH MODEL

ISSN:1093-3263

e-ISSN:1873-4243

IF/分区:3.0/Q1

文章目录 更多期刊信息

共收录本刊相关文章索引3008
Clinical Trial Case Reports Meta-Analysis RCT Review Systematic Review
Classical Article Case Reports Clinical Study Clinical Trial Clinical Trial Protocol Comment Comparative Study Editorial Guideline Letter Meta-Analysis Multicenter Study Observational Study Randomized Controlled Trial Review Systematic Review
Ranylson Marcello L Savedra,Marlene Notélio B L de Morais,Melissa F Siqueira Ranylson Marcello L Savedra
An influential factor for the microstructure of semiconductor polymer films is the solvent chosen for their processing and subsequent performance as an active layer in electronic and optical devices. In this paper, we address the solvent-po...
Yingying Gong,Qiuhong Mou,Dan Peng et al. Yingying Gong et al.
The non-catalytic hydrosilylation reaction has much high activation energy due to large differences in the energy of HOMO-LUMO pairing and restriction of the orbital symmetry overlap. For Pt(0)-catalytic hydrosilylation, the electronic stru...
Mert Golcuk,Ahmet Yildiz,Mert Gur Mert Golcuk
SARS-CoV-2 infection is initiated by binding of the receptor-binding domain (RBD) of its spike glycoprotein to the peptidase domain (PD) of angiotensin-converting enzyme 2 (ACE2) receptors in host cells. Recently detected Omicron variant of...
Shivangi Garg,Neetu Goel Shivangi Garg
Incorporating nanostructured photocatalysts in polymers is a strategic way to obtain novel water purification systems. Here, we present density functional theory (DFT) study of Polythiophene/Zinc oxide (PTh/ZnO) nanocomposite with high phot...
Soumadip Banerjee,Tamalika Ash,Tanay Debnath et al. Soumadip Banerjee et al.
The stabilization of non-IPR fullerenes for their isolation and characterization is an area of recent interest. In the present study, we have explored the stabilization techniques of C72 isomers via endo and exo-modifications and finally ap...
Madhusmita Panda,Priyanka Purohit,Yixuan Wang et al. Madhusmita Panda et al.
The Human Immunodeficiency Virus (HIV) has been the source of epidemic infection of AIDS for a longer period. One of the most difficult tasks is identifying novel medications that can help to decrease or control this global health hazard by...
Liling Zhao,Lei Liu,Haiyan Li et al. Liling Zhao et al.
The hydrophobic amino acid biphenylalanine (B) plays a key role in the antibacterial activity of ultrashort peptides. In this study, the interactions of tetrapeptide BRBR-NH2 (BRBR) and pentapeptide BRBRB-NH2 (BRBRB) with dioleoylphosphatid...
Koichi Kato,Tomoki Nakayoshi,Ayuka Nagura et al. Koichi Kato et al.
Dihydropyrimidinase (DHP) is an enzyme that catabolizes the degradation of pyrimidine and fluoropyrimidine drugs such as 5-fluorouracil. DHP deficiency triggers various clinical symptoms and increases the risk of fluoropyrimidine drug toxic...
Mohammad Halimi,Amirhossein Hajipasha Mohammad Halimi
Hypertension is the main cause of human death and the Renin- Angiotensin- Aldosterone System (RAAS) has a key role in the control of human blood pressure. In this research a multi-step virtual screening strategy was applied in order to find...
Samir Kenouche,Jorge I Martínez-Araya Samir Kenouche
By means of the Interaction Region Indicator (IRI) and Quantum Theory of Atoms in Molecules (QTAIM), the influence exerted by NH2 (amino) and CN (cyano) as electron donor and electron acceptor substituent groups, respectively, located at pa...