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Dihedral angles

Unraveling the structural and molecular properties of 34-residue levans with various branching degrees by replica exchange molecular dynamics simulations

Surasak Chunsrivirot, Pongsakorn Kanjanatanin, Rath Pichyangkura

published 21 Aug 2018

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A scheme for 3-dimensional morphological reconstruction and force inference in the early C. elegans embryo

Muzhi Xu, Yicong Wu, Hari Shroff, Min Wu, Madhav Mani

published 10 Jul 2018

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Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation

Ol’ha O. Brovarets’, Kostiantyn S. Tsiupa, Dmytro M. Hovorun

published 27 Jun 2018

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Automated method to differentiate between native and mirror protein models obtained from contact maps

Monika Kurczynska, Malgorzata Kotulska

published 22 May 2018

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Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments

Sonia Maria Gutiérrez Sanfeliciano, John M. Schaus

published 14 Mar 2018

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Influence of Trp flipping on carbohydrate binding in lectins. An example on Aleuria aurantia lectin AAL

Josef Houser, Stanislav Kozmon, Deepti Mishra, Sushil K. Mishra, Patrick R. Romano, Michaela Wimmerová, Jaroslav Koča

published 12 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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Induction of axial chirality in divanillin by interaction with bovine serum albumin

Diego Venturini, Aguinaldo Robinson de Souza, Ignez Caracelli, Nelson Henrique Morgon, Luiz Carlos da Silva-Filho, Valdecir Farias Ximenes

published 02 Jun 2017

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Stabilization of Human Serum Albumin by the Binding of Phycocyanobilin, a Bioactive Chromophore of Blue-Green Alga Spirulina: Molecular Dynamics and Experimental Study

Milica Radibratovic, Simeon Minic, Dragana Stanic-Vucinic, Milan Nikolic, Milos Milcic, Tanja Cirkovic Velickovic

published 13 Dec 2016

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Mapping the Geometric Evolution of Protein Folding Motor

Gaurav Jerath, Prakash Kishore Hazam, Shashi Shekhar, Vibin Ramakrishnan

published 07 Oct 2016

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Electron Transport in a Dioxygenase-Ferredoxin Complex: Long Range Charge Coupling between the Rieske and Non-Heme Iron Center

Wayne K. Dawson, Ryota Jono, Tohru Terada, Kentaro Shimizu

published 22 Sep 2016

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Structural Characterization of Fibrils from Recombinant Human Islet Amyloid Polypeptide by Solid-State NMR: The Central FGAILS Segment Is Part of the β-Sheet Core

Franziska Weirich, Lothar Gremer, Ewa A. Mirecka, Stephanie Schiefer, Wolfgang Hoyer, Henrike Heise

published 08 Sep 2016

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The Ramachandran Number: An Order Parameter for Protein Geometry

Ranjan V. Mannige, Joyjit Kundu, Stephen Whitelam

published 04 Aug 2016

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