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Dihedral angles

Structure, dynamics and free energy studies on the effect of point mutations on SARS-CoV-2 spike protein binding with ACE2 receptor

George Rucker, Hong Qin, Liqun Zhang

The register shift rules for βαβ-motifs for de novo protein design

Hiroto Murata, Hayao Imakawa, Nobuyasu Koga, George Chikenji

Path planning for the Platonic solids on prescribed grids by edge-rolling

Ngoc Tam Lam, Ian Howard, Lei Cui

Structural coordinates: A novel approach to predict protein backbone conformation

Vladislava Milchevskaya, Alexei M. Nikitin, [ ... ], Yury V. Milchevskiy

Observing spontaneous, accelerated substrate binding in molecular dynamics simulations of glutamate transporters

Jiali Wang, Peifan Li, Xiaozhen Yu, Christof Grewer

Robustification of RosettaAntibody and Rosetta SnugDock

Jeliazko R. Jeliazkov, Rahel Frick, Jing Zhou, Jeffrey J. Gray

Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory

Abeer Sharfalddin, Bambar Davaasuren, [ ... ], Mostafa Hussien

SPECS: Integration of side-chain orientation and global distance-based measures for improved evaluation of protein structural models

Rahul Alapati, Md. Hossain Shuvo, Debswapna Bhattacharya

Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes

Huixia Lu, Jordi Martí

Prediction of perturbed proton transfer networks

Marco Reidelbach, Marcus Weber, Petra Imhof

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

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

Muzhi Xu, Yicong Wu, [ ... ], Madhav Mani

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

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