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Dihedral angles

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

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

Monika Kurczynska, Malgorzata Kotulska

Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments

Sonia Maria Gutiérrez Sanfeliciano, John M. Schaus

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

Josef Houser, Stanislav Kozmon, [ ... ], Jaroslav Koča

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

Austen Bernardi, Karl N. Kirschner, Roland Faller

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

Diego Venturini, Aguinaldo Robinson de Souza, [ ... ], Valdecir Farias Ximenes

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, [ ... ], Tanja Cirkovic Velickovic

Mapping the Geometric Evolution of Protein Folding Motor

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

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

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, [ ... ], Henrike Heise

The Ramachandran Number: An Order Parameter for Protein Geometry

Ranjan V. Mannige, Joyjit Kundu, Stephen Whitelam

Improving Loop Modeling of the Antibody Complementarity-Determining Region 3 Using Knowledge-Based Restraints

Jessica A. Finn, Julia Koehler Leman, [ ... ], Jens Meiler

Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA

Vivek Kumar, M. Elizabeth Sobhia

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