Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Biochemical simulations

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

The anti-angiogenic and anti-proliferative activity of n-benzoyl-3-phenyl isoserine derivative containing 1,2,3-triazole and quinoline rings

Nawar Raad Hussein, Hayder B. Sahib, Zahraa Sabbar Omran

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

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

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

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

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

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

Hari Ram Sharma Paudel

Identification of neuronatin as a SERCA2b regulin-like protein and assessment of its aggregation propensity via coarse grained simulations

Omar Ben Mariem, Lara Coppi, [ ... ], Maurizio Crestani

Computational and immunoinformatics approaches for designing phytocompound-based drugs and a multi-epitope vaccine targeting FemA, a cell wall protein of Staphylococcus aureus

Md. Nazmussakib Shuvo, Tawsif Al Arian, [ ... ], Aparna Shil

Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study

Kamal A. Qureshi, Adil Parvez

Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, [ ... ], Ajaz Ahmad

Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems

Shivani Gupta, Qinfang Sun, Ronald M. Levy

Computational prediction of binding affinity and structural impact of three Pakistani SARS-CoV-2 spike RBD variants on human ACE2 interaction

Muhammad Usama, Muhammad Azeem, Ghulam Mustafa

Advertisement

Create a weekly email alert for: Biochemical simulations

You can change these options by clicking profile then "Alerts and Notifications"