Personal profile
Fingerprint
- 1 Similar Profiles
Collaborations and top research areas from the last five years
Grants & Projects
- 44 Finished
-
Mechanism of the Usher in Assembly and Secretion of Pili
Thanassi, D. (PI), Kozakov, D. (CoPI) & Simmerling, C. (CoPI)
National Institute of General Medical Sciences
07/20/23 → 05/31/26
Project: Research
-
Covid-19 Non-Clinical: Pan-Covid-19 MultiValent Binders (MVBs) to Block Virus Entry
Simmerling, C. (PI)
Research Corporation for Science Advancement
06/15/20 → 06/14/21
Project: Research
-
Solvation Modeling for Next-gen Biomolecule Simulations
Dill, K. (PI), Coutsias, E. (CoPI), Kozakov, D. (CoPI) & Simmerling, C. (CoPI)
National Institute of General Medical Sciences
06/1/20 → 05/31/26
Project: Research
-
COVID-19 Non-Clinical: Simulations of the SARS-CoV-2 Spike Glycoprotein
Simmerling, C. (PI)
05/11/20 → 03/31/21
Project: Research
-
Modeling Protein–Protein and Protein–Ligand Interactions by the ClusPro Team in CASP16
Ashizawa, R., Kotelnikov, S., Khan, O., Li, S. X., Glukhov, E., Cao, X., Lazou, M., Bekar-Cesaretli, A., Hailegeorgis, D., Averkava, V., Zhu, Y., Jones, G., Yu, H., Kalitin, D., Stepanenko, D., Koirala, K., Patsahan, T., Beglov, D., Lukin, M. & Joseph-McCarthy, D. & 7 others, , Jan 2026, In: Proteins: Structure, Function and Bioinformatics. 94, 1, p. 183-191 9 p.Research output: Contribution to journal › Article › peer-review
Open Access9 Scopus citations -
A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats
Casalino, L., Ramos-Guzmán, C. A., Amaro, R. E., Simmerling, C., Lodola, A., Mulholland, A. J., Świderek, K. & Moliner, V., Apr 3 2025, In: Journal of Physical Chemistry Letters. 16, 13, p. 3249-3263 15 p.Research output: Contribution to journal › Review article › peer-review
Open Access4 Scopus citations -
Experimental and computational analysis of the basis for accelerated amyloid formation by a disease linked mutant of human islet amyloid polypeptide
Manathunga, L., Akter, R., Zou, J., Simmerling, C. & Raleigh, D. P., Nov 2025, In: Protein Science. 34, 11, e70308.Research output: Contribution to journal › Article › peer-review
Open Access -
InSty: A ProDy Module for Evaluating Protein Interactions and Stability
Mikulska-Ruminska, K., Krieger, J. M., Banerjee, A., Cao, X., Wu, G., Bogetti, A. T., Zhang, F., Simmerling, C., Coutsias, E. A. & Bahar, I., Aug 1 2025, In: Journal of Molecular Biology. 437, 15, 169009.Research output: Contribution to journal › Article › peer-review
Open Access3 Scopus citations -
Recent Developments in Amber Biomolecular Simulations
Case, D. A., Cerutti, D. S., Cruzeiro, V. W. D., Darden, T. A., Duke, R. E., Ghazimirsaeed, M., Giambaşu, G. M., Giese, T. J., Götz, A. W., Harris, J. A., Kasavajhala, K., Lee, T. S., Li, Z., Lin, C., Liu, J., Miao, Y., Salomon-Ferrrer, R., Shen, J., Snyder, R. & Swails, J. & 11 others, , Aug 11 2025, In: Journal of Chemical Information and Modeling. 65, 15, p. 7835-7843 9 p.Research output: Contribution to journal › Article › peer-review
Open Access57 Scopus citations