Süleyman Selim Çınaroğlu

Ege University — Turkey

Computer Science · Physical Sciences

10h-index302citations23works4.72yr avg
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Research Topics

Computational Drug Discovery Methods(10), Protein Structure and Dynamics(6), Machine Learning in Materials Science(3), SARS-CoV-2 and COVID-19 Research(2), Microtubule and mitosis dynamics(2)

Publications23 total

Benchmarking docking protocols on predicting alternative binding modes
2026Open Access
Plasticity of the selectivity filter is essential for permeation in lysosomal TPC2 channels
Proceedings of the National Academy of Sciences·2024· 6 citedOpen Access
Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
Digital Discovery·2024· 8 citedOpen Access
Computational completion of the Aurora interaction region of N-Myc in the Aurora a kinase complex
Scientific Reports·2023· 1 citedOpen Access
Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors
2023· 2 citedOpen Access
Computed Protein–Protein Enthalpy Signatures as a Tool for Identifying Conformation Sampling Problems
Journal of Chemical Information and Modeling·2023· 3 citedOpen Access
AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors
2023· 24 citedOpen Access
The role of loop dynamics in the prediction of ligand–protein binding enthalpy
Chemical Science·2023· 10 citedOpen Access
Modeling and dynamical analysis of the full-length structure of factor XII with zinc
Journal of Molecular Modeling·2022· 2 cited
Molecular modelling of the FOXO4-TP53 interaction to design senolytic peptides for the elimination of senescent cancer cells
EBioMedicine·2021· 38 citedOpen Access
Bridging the Bridging Imidazolate in the Bimetallic Center of the Cu/Zn SOD1 and ALS
Frontiers in Chemistry·2021· 5 citedOpen Access
VirtualFlow Ants—Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization
International Journal of Molecular Sciences·2021· 35 citedOpen Access
Evaluating the Performance of Water Models with Host–Guest Force Fields in Binding Enthalpy Calculations for Cucurbit[7]uril–Guest Systems
The Journal of Physical Chemistry B·2021· 14 cited
A recursive molecular docking coupled with energy-based pose-rescoring and MD simulations to identify <i>h</i> sGC βH-NOX allosteric modulators for cardiovascular dysfunctions
Journal of Biomolecular Structure and Dynamics·2021· 2 cited
Completing the Partially Resolved Complex Crystal Structure of Aurora Kinase A-/-N-MYC by Molecular Modeling
Biophysical Journal·2021Open Access
Exploring the structural basis of conformational heterogeneity and autoinhibition of human cGMP-specific protein kinase Iα through computational modelling and molecular dynamics simulations
Computational and Structural Biotechnology Journal·2020· 10 citedOpen Access
Molecular Modeling of the FOXO4-TP53 Interaction to Design Senolytic Peptides for the Elimination of Senescent Cancer Cells
SSRN Electronic Journal·2020Open Access
Comprehensive evaluation of the MM-GBSA method on bromodomain-inhibitor sets
Briefings in Bioinformatics·2019· 29 cited
Comparative Assessment of Seven Docking Programs on a Nonredundant Metalloprotein Subset of the PDBbind Refined
Journal of Chemical Information and Modeling·2019· 58 cited
Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors
Journal of Molecular Modeling·2019· 8 cited
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Frequent Co-authors

Emel Timuçin(10), Osman Uğur Sezerman(4), Christoph Gorgulla(4), Philip C. Biggin(4), AkshatKumar Nigam(3), Roni Levin‐Konigsberg(3), Alán Aspuru‐Guzik(3), Ahmet Can Timuçin(3), Hillary H. Le(2), Elise C. Manalo(2), Aysegul Ors(2), Michelle M. Gomes(2), Burcin Duan Sahbaz(2), Arnaud Quentel(2), Justin S. Plaut(2), Taryn E. Kawashima(2), E. Sıla Özdemir(2), Yavuz Ahiska(2), Günseli Bayram Akçapınar(2), Joshua C. Saldivar(2)