Rubén Meana-Pañeda

According to our database, Rubén Meana-Pañeda authored at least 5 papers between 2013 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

<i>Polyrate 2023</i>: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement.

Rubén Meana-Pañeda, Jingjing Zheng, Junwei Lucas Bao, Shuxia Zhang, Benjamin J. Lynch, José C. Corchado, Yao-Yuan Chuang, Patton L. Fast, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio Fernández-Ramos, Benjamin A. Ellingson, Vasilios S. Melissas, Jordi Villá, Ivan Rossi, Elena L. Coitiño, Jingzhi Pu, Titus V. Albu, Rui Ming Zhang, Xuefei Xu, Artur Ratkiewicz, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Donald G. Truhlar

Comput. Phys. Commun., January, 2024

2022

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.

Phillip S. Hudson, Félix Aviat, Rubén Meana-Pañeda, Luke C. Warrensford, Benjamin C. Pollard, Samarjeet Prasad, Michael R. Jones, H. Lee Woodcock III, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2022

2021

The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry.

Samarjeet Prasad, Andrew C. Simmonett, Rubén Meana-Pañeda, Bernard R. Brooks

J. Comput. Chem., 2021

A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge.

Mahdi Ghorbani, Phillip S. Hudson, Michael R. Jones, Félix Aviat, Rubén Meana-Pañeda, Jeffery B. Klauda, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2021

2013

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential.

Jingjing Zheng, Rubén Meana-Pañeda, Donald G. Truhlar

Comput. Phys. Commun., 2013