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Computational chemistry

Effect of linker on the binding free energy of stapled p53/HDM2 complex

Haeri Im, Sihyun Ham

Inhibitory effect of a weight-loss Chinese herbal formula RCM-107 on pancreatic α-amylase activity: Enzymatic and in silico approaches

Shiqi Luo, George Binh Lenon, [ ... ], Linh Toan Nguyen

Dataflow programming for the analysis of molecular dynamics with AViS, an analysis and visualization software application

Kai Pua, Daisuke Yuhara, Sho Ayuba, Kenji Yasuoka

Defining the mobility range of a hinge-type connection using molecular dynamics and metadynamics

Philip Horx, Armin Geyer

Effects of unsaturated fatty acids (Arachidonic/Oleic Acids) on stability and structural properties of Calprotectin using molecular docking and molecular dynamics simulation approach

Nematollah Gheibi, Mohamad Ghorbani, Hanifeh Shariatifar, Alireza Farasat

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Helen M. Deeks, Rebecca K. Walters, [ ... ], David R. Glowacki

Constrained Linear Movement Model (CALM): Simulation of passenger movement in airplanes

Mehran Sadeghi Lahijani, Tasvirul Islam, Ashok Srinivasan, Sirish Namilae

Molecular dynamics reveals insight into how N226P and H227Y mutations affect maltose binding in the active site of α-glucosidase II from European honeybee, Apis mellifera

Panachai Punnatin, Chanpen Chanchao, Surasak Chunsrivirot

Evaluating kratom alkaloids using PHASE

Christopher R. Ellis, Rebecca Racz, [ ... ], Lidiya Stavitskaya

In silico analysis of the tryptophan hydroxylase 2 (TPH2) protein variants related to psychiatric disorders

Gabriel Rodrigues Coutinho Pereira, Gustavo Duarte Bocayuva Tavares, Marta Costa de Freitas, Joelma Freire De Mesquita

Systematic analysis of the binding behaviour of UHRF1 towards different methyl- and carboxylcytosine modification patterns at CpG dyads

Markus Schneider, Carina Trummer, [ ... ], Iris Antes

Affinity of rhodopsin to raft enables the aligned oligomer formation from dimers: Coarse-grained molecular dynamics simulation of disk membranes

Yukito Kaneshige, Fumio Hayashi, [ ... ], Akinori Awazu

Informatics investigations into anti-thyroid drug induced agranulocytosis associated with multiple HLA-B alleles

Kerry A. Ramsbottom, Daniel F. Carr, Daniel J. Rigden, Andrew R. Jones

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