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Biophysical simulations

Structure-based identification of bioactive compounds as trace amine-associated receptor 1 agonists for the therapeutic management of major depressive disorder

Abdelbaset Mohamed Elasbali, Ahmed S. Ali, [ ... ], Md. Imtaiyaz Hassan

Consensus structure prediction of A. thaliana’s MCTP4 structure using prediction tools and coarse grained simulations of transmembrane domain dynamics

Sujith Sritharan, Raphaelle Versini, [ ... ], Antoine Taly

Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, [ ... ], Ye-Wang Zhang

Development and validation of mass reduction prediction model during torrefaction using biomass chemical composition analysis

Sunyong Park, Kyeong Sik Kang, [ ... ], DaeHyun Kim

Comparison of SPH and CEL methods for simulating the soil cutting process of a biomimetic digging shovel

Yunning Dong, Liangfei Fang, [ ... ], Yue Gong

Cooperation in the face of disaster

Marijane Luistro Jonsson, Markus Jonsson

SMND-309 activates Nrf2 signaling to alleviate acetaminophen-induced hepatotoxicity and oxidative stress

Yao Dong, Ru Jia, [ ... ], Na Li

Unveiling Cathepsin B inhibition with repurposed drugs for anticancer and anti-Alzheimer’s drug discovery

Mohammed Alrouji, Sabina Yasmin, [ ... ], Anas Shamsi

AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics

Shray Vats, Raitis Bobrovs, Pär Söderhjelm, Soumendranath Bhakat

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

Islands of cooperation emerge by stigmergic interactions in iterated spatial games

Franco Zambonelli, Federico Bergenti, Stefano Mariani, Stefania Monica

Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations

Niels Johan Christensen

MVMRmode: Introducing an R package for plurality valid estimators for multivariable Mendelian randomisation

Benjamin Woolf, Dipender Gill, Andrew J. Grant, Stephen Burgess

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