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Crystal structure

Sim2Ls: FAIR simulation workflows and data

Martin Hunt, Steven Clark, [ ... ], Alejandro Strachan

Insights into POT1 structural dynamics revealed by cryo-EM

Emmanuel W. Smith, Simon Lattmann, [ ... ], Daniela Rhodes

A proximity-based in silico approach to identify redox-labile disulfide bonds: The example of FVIII

Andrea Arsiccio, Clive Metcalfe, [ ... ], Carmen Coxon

Lateral access mechanism of LPA receptor probed by molecular dynamics simulation

Rieko Suenaga, Mizuki Takemoto, [ ... ], Osamu Nureki

Test study and molecular dynamics simulation of Fe³⁺ modified TiO₂ absorbing automobile exhaust

Feng Lai, Hongliang Zhang, Kongfa Zhu, Man Huang

Structural and functional insights into the first Bacillus thuringiensis vegetative insecticidal protein of the Vpb4 fold, active against western corn rootworm

Jean-Louis Kouadio, Meiying Zheng, [ ... ], Jeffrey Haas

Protein conformational transitions explored by a morphing approach based on normal mode analysis in internal coordinates

Byung Ho Lee, Soon Woo Park, Soojin Jo, Moon Ki Kim

In silico repurposing of a Novobiocin derivative for activity against latency associated Mycobacterium tuberculosis drug target nicotinate-nucleotide adenylyl transferase (Rv2421c)

Ruben Cloete, Mohd Shahbaaz, [ ... ], Alan Christoffels

Association between human paraoxonase 2 protein and efficacy of acetylcholinesterase inhibiting drugs used against Alzheimer’s disease

Fauzia Parween, Md. Summon Hossain, Kshetra Pal Singh, Rinkoo Devi Gupta

Structural analysis of the boronic acid β-lactamase inhibitor vaborbactam binding to Pseudomonas aeruginosa penicillin-binding protein 3

Vijay Kumar, Samantha L. Viviani, [ ... ], Focco van den Akker

The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif

Petra Lukacik, C. David Owen, [ ... ], Martin A. Walsh

Structural and functional characterization of Mpp75Aa1.1, a putative beta-pore forming protein from Brevibacillus laterosporus active against the western corn rootworm

Jean-Louis Kouadio, Stephen Duff, [ ... ], Jeffrey Haas

In silico identification of natural product inhibitors against Octamer-binding transcription factor 4 (Oct4) to impede the mechanism of glioma stem cells

Chirasmita Nayak, Sanjeev Kumar Singh

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