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Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis

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Gain-of-Function SHP2 E76Q Mutant Rescuing Autoinhibition Mechanism Associated with Juvenile Myelomonocytic Leukemia

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Biological and Computational Evaluation of Resveratrol Inhibitors against Alzheimer's Disease

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Understanding the specificity of a docking interaction between JNK1 and the scaffolding protein JIP1

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A computational study of Mg2+ dehydration in aqueous solution in the presence of HS− and other monovalent anions – Insights to dolomite formation

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Molecular Mechanism of Brassinosteroid Perception by the Plant Growth Receptor BRI1

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Apolipoprotein A1 Forms 5/5 and 5/4 Antiparallel Dimers in Human High-density Lipoprotein

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Characterization of tryptophan oxidation affecting D1 degradation by FtsH in the photosystem II quality control of chloroplasts

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Exploring the Conformational Ensembles of Protein–Protein Complex with Transformer-Based Generative Model

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Challenges of docking in large, flexible and promiscuous binding sites

Kotev, M., Soliva, R., & Orozco, M. (2016) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2016.08.010 · Cited by 25

Phosphorylation of the retinoic acid receptor alpha induces a mechanical allosteric regulation and changes in internal dynamics

Chebaro, Y., Amal, I., Rochel, N., Rochette-Egly, C., Stote, R. H., & Dejaegere, A. (2013) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1003012 · Cited by 25

Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process

Lenk, T., Rabet, S., Sprick, M., Raabe, G., & Schröder, U. (2023) · ChemPhysChem · doi:10.1002/cphc.202200614 · Cited by 26

Free enthalpies of replacing water molecules in protein binding pockets.

Riniker, S., Barandun, L. J., Diederich, F., Krämer, O., Steffen, A., & van Gunsteren, W. F. (2012) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-012-9620-8 · Cited by 23

Solvent water interactions within the active site of the membrane type I matrix metalloproteinase.

Decaneto, E., Vasilevskaya, T., Kutin, Y., Ogata, H., Grossman, M., Sagi, I., Havenith, M., Lubitz, W., Thiel, W., & Cox, N. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp05572b · Cited by 23

‘Asynchronous reciprocal coupling of Martini 2.2 coarse-grained and CHARMM36 all-atom simulations in an automated multiscale framework’

López, C. A., Zhang, X., Aydin, F., Shrestha, R., Van, Q. N., Stanley, C. B., Carpenter, T. S., Nguyen, K., Patel, L. A., Chen, D., et al. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00168 · Cited by 18

Comparison of native and non-native ubiquitin oligomers reveals analogous structures and reactivities

Pham, G. H., Rana, A. S. J. B., Korkmaz, E. N., Trang, V. H., Cui, Q., & Strieter, E. R. (2016) · Protein Science · doi:10.1002/pro.2834 · Cited by 21

Molecular dynamics simulation analysis of structural dynamic cross correlation induced by odorant hydrogen-bonding in mouse eugenol ol- factory receptor

Okamoto, C., & Ando, K. (2024) · Biophysics and Physicobiology · doi:10.2142/biophysico.bppb-v21.0007 · Cited by 19

Cyclophilin A Inhibition: Targeting Transition-State-Bound Enzyme Conformations for Structure-Based Drug Design

Nagaraju, M., McGowan, L. C., & Hamelberg, D. (2013) · Journal of Chemical Information and Modeling · doi:10.1021/ci300432w · Cited by 18

Tyr120Asp mutation alters domain flexibility and dynamics of MeCP2 DNA binding domain leading to impaired DNA interaction: Atomistic characterization of a Rett syndrome causing mutation

D'Annessa, I., Gandaglia, A., Brivio, E., Stefanelli, G., Frasca, A., Landsberger, N., & Di Marino, D. (2018) · Biochimica et Biophysica Acta (BBA) - General Subjects · doi:10.1016/j.bbagen.2018.02.005 · Cited by 18

Short RNA chaperones promote aggregation-resistant TDP-43 conformers to mitigate neurodegeneration

Copley, K. E., Mauna, J. C., Danielson, H. L., Chen, Q., Ozguney, B., Ngo, M., Xie, L., Smirnov, A., Davis, M., Mayne, L., et al. (2026) · Science · doi:10.1126/science.adv3301 · Cited by 16