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Biophysical simulations

Cell death as a trigger for morphogenesis

Boris Aguilar, Ahmadreza Ghaffarizadeh, Christopher D. Johnson, Gregory J. Podgorski, Ilya Shmulevich, Nicholas S. Flann

published 22 Mar 2018

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Distinguishing cell shoving mechanisms

Pingyu Nan, Darragh M. Walsh, Kerry A. Landman, Barry D. Hughes

published 12 Mar 2018

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Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide

Matthew Turner, Shaun T. Mutter, Robert J. Deeth, James A. Platts

published 06 Mar 2018

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Computer simulations reveal changes in the conformational space of the transcriptional regulator MosR upon the formation of a disulphide bond and in the collective motions that regulate its DNA-binding affinity

Amanda Souza Câmara, Eduardo Horjales

published 22 Feb 2018

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Maintenance of muscle strength retains a normal metabolic cost in simulated walking after transtibial limb loss

Elizabeth Russell Esposito, Ross H. Miller

published 12 Jan 2018

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Empirical analysis of vegetation dynamics and the possibility of a catastrophic desertification transition

Haim Weissmann, Rafi Kent, Yaron Michael, Nadav M. Shnerb

published 20 Dec 2017

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

Austen Bernardi, Karl N. Kirschner, Roland Faller

published 30 Nov 2017

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The role of environment, dispersal and competition in explaining reduced co-occurrence among related species

Ben G. Weinstein, Catherine H. Graham, Juan Luis Parra

published 03 Nov 2017

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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

published 12 Oct 2017

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Normal mode-guided transition pathway generation in proteins

Byung Ho Lee, Sangjae Seo, Min Hyeok Kim, Youngjin Kim, Soojin Jo, Moon-ki Choi, Hoomin Lee, Jae Boong Choi, Moon Ki Kim

published 11 Oct 2017

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Spontaneous non-canonical assembly of CcmK hexameric components from β-carboxysome shells of cyanobacteria

Luis F. Garcia-Alles, Eric Lesniewska, Katharina Root, Nathalie Aubry, Nicolas Pocholle, Carlos I. Mendoza, Eric Bourillot, Konstantin Barylyuk, Denis Pompon, Renato Zenobi, David Reguera, Gilles Truan

published 21 Sep 2017

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

Tiantian Liu, Minxin Chen, Yu Song, Hongliang Li, Benzhuo Lu

published 08 Sep 2017

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Computational and experimental analysis of short peptide motifs for enzyme inhibition

Jinglin Fu, Luca Larini, Anthony J. Cooper, John W. Whittaker, Azka Ahmed, Junhao Dong, Minyoung Lee, Ting Zhang

published 15 Aug 2017

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