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The Journal of Physical Chemistry. B
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August 15, 2024
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks
Sam Alexander Martino, João Morado, Chenghao Li, et al.
Journal of Chemical Theory and Computation
|
November 10, 2025
Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations
João Morado, Kirill Zinovjev, Lester O Hedges, et al.
Journal of Chemical Information and Modeling
|
April 18, 2023
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
João Morado, Paul N Mortenson, J Willem M Nissink, et al.
Journal of Chemical Information and Modeling
|
March 22, 2021
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
João Morado, Paul N Mortenson, Marcel L Verdonk, et al.
Journal of Chemical Theory and Computation
|
October 13, 2021
Generation of Quantum Configurational Ensembles Using Approximate Potentials
João Morado, Paul N Mortenson, J Willem M Nissink, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 5) with videos related to
Sort By:
Page
of 1
The Journal of Physical Chemistry. B
|
August 15, 2024
Kemeny Constant-Based Optimization of Network Clustering Using Graph Neural Networks
Sam Alexander Martino, João Morado, Chenghao Li, et al.
Journal of Chemical Theory and Computation
|
November 10, 2025
Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations
João Morado, Kirill Zinovjev, Lester O Hedges, et al.
Journal of Chemical Information and Modeling
|
April 18, 2023
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
João Morado, Paul N Mortenson, J Willem M Nissink, et al.
Journal of Chemical Information and Modeling
|
March 22, 2021
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
João Morado, Paul N Mortenson, Marcel L Verdonk, et al.
Journal of Chemical Theory and Computation
|
October 13, 2021
Generation of Quantum Configurational Ensembles Using Approximate Potentials
João Morado, Paul N Mortenson, J Willem M Nissink, et al.
Page
of 1