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Carlos Simmerling

31PUBLICATIONS

150CO-AUTHORS

Formal methods for softwareStructural biology (incl. macromolecular modelling)Biomolecular modelling and designProteomics and intermolecular interactions (excl. medical proteomics)Structure and dynamics of materials

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Publications (31)

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|Jul 29, 2025

Recent Developments in Amber Biomolecular Simulations.

David A Case, David S Cerutti, Vinícius Wilian D Cruzeiro

|Apr 02, 2025

The need to implement FAIR principles in biomolecular simulations.

Rommie E Amaro, Johan Åqvist, Ivet Bahar

|Mar 21, 2025

A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats.

Lorenzo Casalino, Carlos A Ramos-Guzmán, Rommie E Amaro

|Aug 16, 2024

phosaa14SB and phosaa19SB: Updated Amber Force Field Parameters for Phosphorylated Amino Acids.

Lauren E Raguette, Abbigayle E Cuomo, Kellon A A Belfon

|Aug 07, 2024

Adjusting the Energy Profile for CH-O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simulations.

Lauren E Raguette, Sarah S Gunasekera, Rebeca I Diaz Ventura

|Jul 27, 2024

Assessing pH-Dependent Conformational Changes in the Fusion Peptide Proximal Region of the SARS-CoV-2 Spike Glycoprotein.

Darya Stepanenko, Yuzhang Wang, Carlos Simmerling

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Frequent Collaborators

4 joint publications

Maria C Nagan

3 joint publications

Tai-Sung Lee

3 joint publications

Ken Dill

3 joint publications

Rommie E Amaro

3 joint publications

Qin Wu

3 joint publications

Adrian Roitberg

3 joint publications

Daniel P Raleigh

2 joint publications

G Andrés Cisneros

2 joint publications

Lorenzo Casalino

2 joint publications

He Huang

Frequent Collaborators

4 joint publications

Maria C Nagan

3 joint publications

Tai-Sung Lee

3 joint publications

Ken Dill

3 joint publications

Rommie E Amaro

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