Dmitri K. Klimov

George Mason University — United States

Biochemistry, Genetics and Molecular Biology · Life Sciences

33h-index4.9kcitations127works1.12yr avg
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Research Topics

Protein Structure and Dynamics(95), Alzheimer's disease research and treatments(34), Lipid Membrane Structure and Behavior(30), Enzyme Structure and Function(29), Computational Drug Discovery Methods(19)

Publications127 total

BPS2026 – Accurate prediction of cancer drug resistant variants using molecular simulation, machine learning, and network modeling
Biophysical Journal·2026
Accelerating Replica Exchange Molecular Dynamics: A Comparison of Hydrogen Mass Repartitioning and Light Water Models
Journal of Chemical Theory and Computation·2026Open Access
Free Energy Perturbation Simulations Measure the Change in Binding Affinity of the Aβ25–35 Peptide to the Zwitterionic Bilayer Caused by Oxidation
Journal of Chemical Information and Modeling·2025Open Access
Ligands binding diffusively to protein target act as inhibitors of protein-protein interactions
PLoS Computational Biology·2025Open Access
Combining Molecular Dynamics and Machine Learning to Predict Drug Resistance Causing Variants of BRAF in Colorectal Cancer
Molecules·2025· 1 citedOpen Access
Binding of Antimicrobial Peptide Indolicidin to DMPC Bilayer Using Replica-Exchange Molecular Dynamics
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
The decameric repeat (DR) of PSGL-1 functions as a basic antiviral unit in restricting HIV-1 infectivity
2025Open Access
Applying Absolute Free Energy Perturbation Molecular Dynamics to Diffusively Binding Ligands
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
BPS2025 - Understanding the molecular mechanism of Venezuelan equine encephalitis virus inhibition
Biophysical Journal·2025
Structural Analysis of Amylin and Amyloid β Peptide Signaling in Alzheimer’s Disease
Biomolecules·2025· 1 citedOpen Access
PSGL-1 excludes HIV Env from virion surface through spatial hindrance involving structural folding of the decameric repeats (DR)
2024· 1 citedOpen Access
Binding of Inhibitors to Nuclear Localization Signal Peptide from Venezuelan Equine Encephalitis Virus Capsid Protein Explored with All-Atom Replica Exchange Molecular Dynamics
ACS Omega·2024· 1 citedOpen Access
Competitive Binding of Viral Nuclear Localization Signal Peptide and Inhibitor Ligands to Importin-α Nuclear Transport Protein
Journal of Chemical Information and Modeling·2024· 3 citedOpen Access
Binding and dimerization of PGLa peptides in anionic lipid bilayer studied by replica exchange molecular dynamics
Scientific Reports·2024· 5 citedOpen Access
Binding of VEEV inhibitors to Impα nuclear import protein using molecular docking
Faculty of 1000 Research Ltd·2024Open Access
Replica Exchange with Hybrid Tempering Efficiently Samples PGLa Peptide Binding to Anionic Bilayer
Journal of Chemical Theory and Computation·2023· 11 cited
Binding of viral nuclear localization signal peptides to importin-α nuclear transport protein
Biophysical Journal·2023· 7 citedOpen Access
Can Free Energy Perturbation Simulations Coupled with Replica-Exchange Molecular Dynamics Study Ligands with Distributed Binding Sites?
Journal of Chemical Information and Modeling·2023· 6 citedOpen Access
Binding of Venezuelan Equine Encephalitis Virus Inhibitors to Importin-α Receptors Explored with All-Atom Replica Exchange Molecular Dynamics
The Journal of Physical Chemistry B·2023· 4 citedOpen Access
Lysine Acetylation Changes the Mechanism of Aβ25–35 Peptide Binding and Dimerization in the DMPC Bilayer
ACS Chemical Neuroscience·2023· 1 cited
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Frequent Co-authors

D. Thirumalai(27), Takako Takeda(12), Christopher Lockhart(6), E. Prabhu Raman(4), Mai Suan Li(3), Amy K. Smith(3), Wenling E. Chang(3), John E. Straub(2), Seong-Won Kim(2), Rashmi Kumar(2), Margaret S. Cheung(1), D. Thirumalai(1), D. Newfield(1), Sarah A. Woodson(1), George H. Lorimer(1), Francesca Massi(1), Marcos R. Betancourt(1), Chin‐Kun Hu(1), Seong Won Kim(1), Daniel Dunlavy(1)