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Biophysical simulations

Combining multi-scale modelling methods to decipher molecular motions of a branching sucrase from glycoside-hydrolase family 70

Akli Ben Imeddourene, Jérémy Esque, Isabelle André

Deciphering the relational dynamics of AF-2 domain of PAN PPAR through drug repurposing and comparative simulations

Fouzia Gul, Nousheen Parvaiz, Syed Sikander Azam

Mechanistic modelling of interventions against spread of livestock-associated methicillin-resistant Staphylococcus aureus (LA-MRSA) within a Danish farrow-to-finish pig herd

Anna Irene Vedel Sørensen, Thomas Rosendal, Stefan Widgren, Tariq Halasa

Targeting Sirtuin 1 for therapeutic potential: Drug repurposing approach integrating docking and molecular dynamics simulations

Mohammed Alrouji, Fahad A. Alhumaydhi, [ ... ], Anas Shamsi

Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands

Guillermo Goode-Romero, Laura Dominguez

Understanding the self-assembly dynamics of A/T absent ‘four-way DNA junctions with sticky ends’ at altered physiological conditions through molecular dynamics simulations

Akanksha Singh, Ramesh Kumar Yadav, [ ... ], Umesh Yadava

Computer simulation approach to the identification of visfatin-derived angiogenic peptides

Ji Myung Choi, Srimai Vuppala, [ ... ], Bo Sun Joo

Computer simulations reveal changes in the conformational space of the transcriptional regulator MosR upon the formation of a disulphide bond and in the collective motions that regulate its DNA-binding affinity

Amanda Souza Câmara, Eduardo Horjales

Comparison of double chevron-cut and biplanar distal femoral osteotomy techniques: A biomechanical study

Kuan-Jung Chen, Wei Hsiung, [ ... ], Jesse Chieh-Szu Yang

MVMRmode: Introducing an R package for plurality valid estimators for multivariable Mendelian randomisation

Benjamin Woolf, Dipender Gill, Andrew J. Grant, Stephen Burgess

Investment preference promotes cooperation in spatial public goods game

Shuhua Chang, Zhipeng Zhang, [ ... ], Yunya Xie

Across atoms to crossing continents: Application of similarity measures to biological location data

Fabian Schuhmann, Leonie Ryvkin, [ ... ], Ilia A. Solov’yov

Unveiling Cathepsin B inhibition with repurposed drugs for anticancer and anti-Alzheimer’s drug discovery

Mohammed Alrouji, Sabina Yasmin, [ ... ], Anas Shamsi

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