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Computational chemistry

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, [ ... ], Xin Tang

Hydrazone-schiff base derivatives of 4-(tert-butyl)benzoic acid as potent enzyme inhibitors: In vitro α-amylase, α-glucosidase, tyrosinase inhibition and computational studies

Imen Zghab, Sajjad Ahmad, [ ... ], Momin Khan

Effects of boron and nitrogen doping on the electronic properties of graphene-based heterostructures with two-dimensional semiconducting materials

Zhiang Liu, Ping Huang, Yi Luo, Pinbo Huang

Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach

Protyoi Chakraborty, Saithajit Mohajan, [ ... ], Monir Uzzaman

In silico evaluation of garlic-derived organosulfur compounds as multi-target inhibitors of breast cancer biomarkers

Courage Siame, Benedict Ofori, Lily Paemka, Kwabena Owusu Danquah

Sodium nitrite promotes atherosclerosis via IL-1β: Network toxicology and machine learning insights

HaoBo Yang, YunFeng Yu, [ ... ], WeiXiong Jian

An analysis method of local entropy changes from atomic fluctuations

Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto

Genomic and structural analysis of the endocannabinoid system in Moroccans: A novel CNR1 variant (V392A) impairs CB1 receptor stability

Hanane Abbou, Rihab Festali, [ ... ], Rachid Eljaoudi

Pharmacophore- and QSAR-guided discovery of natural product inhibitors targeting dehydrosqualene synthase in Staphylococcus aureus

Juliana Amorim, Santiago Ortega, [ ... ], Juan Carpio

In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

Neha Sharma, Abhijit Debnath, [ ... ], Rajesh Kumar Singh

Deciphering the molecular network of Trichostatin A in regulating Alzheimer’s disease screening of core genes and mechanistic investigation based on multidimensional bioinformatics and molecular simulation

Changze Ou, Binbin Chen, Jun Deng, Huajun Long

Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors

Hari Ram Sharma Paudel

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