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Computational chemistry

Ca²⁺ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

Ilke Ugur, Martin Schatte, [ ... ], Iris Antes

Why twenty amino acid residue types suffice(d) to support all living systems

Robert P. Bywater

Calcium binding of the antifungal protein PAF: Structure, dynamics and function aspects by NMR and MD simulations

Ádám Fizil, Christoph Sonderegger, [ ... ], Gyula Batta

A theoretical insight to understand the molecular mechanism of dual target ligand CTA-018 in the chronic kidney disease pathogenesis

Selvaraman Nagamani, Karthikeyan Muthusamy

Molecular dynamics provides insight into how N251A and N251Y mutations in the active site of Bacillus licheniformis RN-01 levansucrase disrupt production of long-chain levan

Thassanai Sitthiyotha, Rath Pichyangkura, Surasak Chunsrivirot

Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods

Hélia F. Jeremias, Diana Lousa, [ ... ], Cláudio M. Soares

Role of simple descriptors and applicability domain in predicting change in protein thermostability

Kenneth N. McGuinness, Weilan Pan, [ ... ], Alejandro Crespo

Testing for physical validity in molecular simulations

Pascal T. Merz, Michael R. Shirts

Predicting improved protein conformations with a temporal deep recurrent neural network

Erik Pfeiffenberger, Paul A. Bates

Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function

Charleen G. Don, Martin Smieško

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

How does binding of agonist ligands control intrinsic molecular dynamics in human NMDA receptors?

Zoltan Palmai, Kimberley Houenoussi, Sylvia Cohen-Kaminsky, Luba Tchertanov

Distinct mechanisms survey the structural integrity of HLA-B*27:05 intracellularly and at the surface

Zeynep Hein, Britta Borchert, Esam Tolba Abualrous, Sebastian Springer

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