Adrian E. Roitberg
Orcid: 0000-0003-3963-8784
According to our database1,
Adrian E. Roitberg
authored at least 15 papers
between 1998 and 2024.
Collaborative distances:
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Bibliography
2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach.
J. Chem. Inf. Model., 2024
2023
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field.
J. Chem. Inf. Model., January, 2023
2022
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials.
J. Chem. Inf. Model., 2022
2020
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials.
J. Chem. Inf. Model., 2020
2018
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.
J. Chem. Inf. Model., 2018
2017
CoRR, 2017
2014
Catalytic Mechanism of L, D-Transpeptidase 2 from <i>Mycobacterium tuberculosis</i> Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs.
J. Chem. Inf. Model., 2014
Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem.
J. Chem. Inf. Model., 2014
2013
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type.
J. Comput. Chem., 2013
2012
pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pK<sub>a</sub>s: The Case of Nitrophorin 4.
PLoS Comput. Biol., 2012
Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for <i>Ab Initio</i> QM/MM-MD simulation".
J. Comput. Chem., 2012
2008
1998
Molecular Wire Interconnects: Chemical Structural Control, Resonant Tunneling and Length Dependence.
VLSI Design, 1998