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Biochemical simulations

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

Modeling of annexin A2—Membrane interactions by molecular dynamics simulations

Davit Hakobyan, Volker Gerke, Andreas Heuer

Quality improvement of surface triangular mesh using a modified Laplacian smoothing approach avoiding intersection

Tiantian Liu, Minxin Chen, [ ... ], Benzhuo Lu

Computational assessment of the functional role of sinoatrial node exit pathways in the human heart

Sanjay R. Kharche, Edward Vigmond, Igor R. Efimov, Halina Dobrzynski

A refined model of claudin-15 tight junction paracellular architecture by molecular dynamics simulations

Giulio Alberini, Fabio Benfenati, Luca Maragliano

Pulling MscL open via N-terminal and TM1 helices: A computational study towards engineering an MscL nanovalve

Adam D. Martinac, Navid Bavi, Omid Bavi, Boris Martinac

Elastic network model of learned maintained contacts to predict protein motion

Ines Putz, Oliver Brock

Hot-spot identification on a broad class of proteins and RNA suggest unifying principles of molecular recognition

John L. Kulp III, Ian S. Cloudsdale, John L. Kulp Jr, Frank Guarnieri

Evaluation of peptide designing strategy against subunit reassociation in mucin 1: A steered molecular dynamics approach

J. Lesitha Jeeva Kumari, R. Jesu Jaya Sudan, C. Sudandiradoss

Modeling and simulation of biological systems using SPICE language

Morgan Madec, Christophe Lallement, Jacques Haiech

QM/MM simulations provide insight into the mechanism of bioluminescence triggering in ctenophore photoproteins

Maryam Molakarimi, Ammar Mohseni, [ ... ], Reza H. Sajedi

Dynamics and asymmetry in the dimer of the norovirus major capsid protein

Thibault Tubiana, Yves Boulard, Stéphane Bressanelli

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