Improving Efficiency in SMD Simulations Through a Hybrid Differential Relaxation Algorithm von Ramírez, Claudia L, Zeida, Ari, Jara, Gabriel E, Roitberg, Adrián E, Martí, Marcelo A

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Molecular Basis for the pH Dependent Structural Transition of Nitrophorin 4 von Martí, Marcelo A, Estrin, Dario A, Roitberg, Adrián E

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Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field von Pedron, Federico N., Messias, Andresa, Zeida, Ari, Roitberg, Adrián E., Estrin, Darío A.

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Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives von Crecca, Christina R, Roitberg, Adrian E

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TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials von Gao, Xiang, Ramezanghorbani, Farhad, Isayev, Olexandr, Smith, Justin S, Roitberg, Adrian E

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Electronic Delocalization in Coordination Polymers Based on Bimetallic Carboxylates von Castro, María Ana, Roitberg, Adrián E, Cukiernik, Fabio D

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Machine Learning of Reactive Potentials von Yang, Yinuo, Zhang, Shuhao, Ranasinghe, Kavindri D, Isayev, Olexandr, Roitberg, Adrian E

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Transforming Computational Drug Discovery with Machine Learning and AI von Smith, Justin S, Roitberg, Adrian E, Isayev, Olexandr

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Coherent exciton-vibrational dynamics and energy transfer in conjugated organics von Nelson, Tammie R., Ondarse-Alvarez, Dianelys, Oldani, Nicolas, Rodriguez-Hernandez, Beatriz, Alfonso-Hernandez, Laura, Galindo, Johan F., Kleiman, Valeria D., Fernandez-Alberti, Sebastian, Roitberg, Adrian E., Tretiak, Sergei

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pH-Dependent Conformational Changes Lead to a Highly Shifted pK a for a Buried Glutamic Acid Mutant of SNase von Sarkar, Ankita, Roitberg, Adrian E

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pH-Dependent Conformational Changes Lead to a Highly Shifted pKa for a Buried Glutamic Acid Mutant of SNase von Sarkar, Ankita, Roitberg, Adrian E

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Retraction of "Rationalizing the pH-Activity Response of Escherichia coli Glycinamide Ribonucleotide Transformylase through Computational Methods" von Gupta, Pancham Lal, Roitberg, Adrian E

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Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem von Hopkins, Chad W, Roitberg, Adrian E

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The density-of-States and equilibrium charge dynamics of redox-active switches von Bueno, Paulo Roberto, Cruzeiro, Vinícius Wilian D., Roitberg, Adrian E., Feliciano, Gustavo T.

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pH Effects and Cooperativity among Key Titratable Residues for Escherichia coli Glycinamide Ribonucleotide Transformylase von Gupta, Pancham Lal, Smith, Justin S, Roitberg, Adrian E

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pH-Dependent Conformational Changes Lead to a Highly Shifted p K a for a Buried Glutamic Acid Mutant of SNase von Sarkar, Ankita, Roitberg, Adrian E

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Nonadiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation von Tracy, Dustin A., Fernandez-Alberti, Sebastian, Galindo, Johan Fabian, Tretiak, Sergei, Roitberg, Adrian E.

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ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules von Smith, Justin S., Isayev, Olexandr, Roitberg, Adrian E.

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pH-Dependent Conformational Changes Due to Ionizable Residues in a Hydrophobic Protein Interior: The Study of L25K and L125K Variants of SNase von Sarkar, Ankita, Gupta, Pancham Lal, Roitberg, Adrian E

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Constant pH Replica Exchange Molecular Dynamics in Biomolecules Using a Discrete Protonation Model von Meng, Yilin, Roitberg, Adrian E

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