Publications by authors named "M Valiev"

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PTM-Psi: A python package to facilitate the computational investigation of post-translational modification on protein structures and their impacts on dynamics and functions.
Daniel Mejia-Rodriguez, Hoshin Kim, Natalie Sadler, Xiaolu Li, Pavlo Bohutskyi, Marat Valiev

Protein Sci· December 2023

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NWChem: Recent and Ongoing Developments.
Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska, Marat Valiev

J Chem Theory Comput· October 2023

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Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO]: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational Fingerprints.
Qiaolin Wang, Zhengbo Qin, Gao-Lei Hou, Zheng Yang, Marat Valiev

Int J Mol Sci· January 2023

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Molecular-based analysis of nanoparticle solvation: Classical density functional approach.
Gennady Chuev, Mohammadhasan Dinpajooh, Marat Valiev

J Chem Phys· November 2022

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Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex.
Nitesh Kumawat, Andrejs Tucs, Soumen Bera, Gennady N Chuev, Marat Valiev

Molecules· January 2022

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