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List of works by Carlos Simmerling

A Fast Pairwise Approximation of Solvent Accessible Surface Area for Implicit Solvent Simulations of Proteins on CPUs and GPUs

article

Accelerating the Ensemble Convergence of RNA Hairpin Simulations with a Replica Exchange Structure Reservoir

scientific article published on 03 May 2022

Blinded prediction of protein-ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4

scientific article published on 25 September 2019

Characterization of Biomolecular Helices and Their Complementarity Using Geometric Analysis.

scientific article

DNA Deformation-Coupled Recognition of 8-Oxoguanine: Conformational Kinetic Gating in Human DNA Glycosylase

scientific article published on 18 January 2017

Dissecting the Energetics of Intrinsically Disordered Proteins via a Hybrid Experimental and Computational Approach

scientific article published on 03 December 2019

Exploring Protocols to Build Reservoirs to Accelerate Temperature Replica Exchange MD Simulations

scientific article published on 03 November 2020

Fast Implementation of the Nudged Elastic Band Method in AMBER

scientific article published on 31 July 2019

Protein storytelling through physics

scientific article published on 01 November 2020

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

scientific article published on 24 May 2021

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

scientific article published on 03 December 2019

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