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Biochemical simulations

Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN₂₄₁

Austen Bernardi, Karl N. Kirschner, Roland Faller

Excessive aggregation of membrane proteins in the Martini model

Matti Javanainen, Hector Martinez-Seara, Ilpo Vattulainen

Insight into the interactions, residue snorkeling, and membrane disordering potency of a single antimicrobial peptide into different lipid bilayers

Majid Jafari, Faramarz Mehrnejad, Farahnoosh Doustdar

Information-theoretic analysis of the directional influence between cellular processes

Sourabh Lahiri, Philippe Nghe, [ ... ], David Lacoste

A computational approach for designing D-proteins with non-canonical amino acid optimised binding affinity

Michael Garton, Maryam Sayadi, Philip M. Kim

Protein dynamics and structural waters in bromodomains

Xiaoxiao Zhang, Kai Chen, Yun-Dong Wu, Olaf Wiest

Molecular dynamic simulations reveal suboptimal binding of salbutamol in T164I variant of β2 adrenergic receptor

Srinivas Bandaru, Mallika Alvala, [ ... ], Sanjeev Kumar Singh

Dynamic water patterns change the stability of the collapsed filter conformation of the KcsA K⁺ channel

Di Wu

HIV dynamics linked to memory CD4+ T cell homeostasis

John M. Murray, John Zaunders, [ ... ], Anthony D. Kelleher

Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry

Christian A. Söldner, Heinrich Sticht, Anselm H. C. Horn

Effects of forcefield and sampling method in all-atom simulations of inherently disordered proteins: Application to conformational preferences of human amylin

Enxi Peng, Nevena Todorova, Irene Yarovsky

Normal mode-guided transition pathway generation in proteins

Byung Ho Lee, Sangjae Seo, [ ... ], Moon Ki Kim

Allosteric-activation mechanism of BK channel gating ring triggered by calcium ions

Ronghua Guan, Hui Zhou, [ ... ], Hailong An

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