Kenneth M. Merz Jr.
Orcid: 0000-0001-9139-5893
According to our database1,
Kenneth M. Merz Jr.
authored at least 60 papers
between 1993 and 2024.
Collaborative distances:
Collaborative distances:
Timeline
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Online presence:
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on orcid.org
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on id.loc.gov
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on d-nb.info
On csauthors.net:
Bibliography
2024
2023
J. Chem. Inf. Model., December, 2023
Editorial: Harnessing the Power of Large Language Model-Based Chatbots for Scientific Discovery.
J. Chem. Inf. Model., September, 2023
Rapid and Automated <i>Ab Initio</i> Metabolite Collisional Cross Section Prediction from SMILES Input.
J. Chem. Inf. Model., August, 2023
J. Chem. Inf. Model., June, 2023
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units.
J. Chem. Inf. Model., February, 2023
Proceedings of the High Performance Computing - 38th International Conference, 2023
2022
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.
J. Chem. Inf. Model., 2022
J. Chem. Inf. Model., 2022
2021
J. Chem. Inf. Model., 2021
Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
J. Chem. Inf. Model., 2021
Correction to "Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models".
J. Chem. Inf. Model., 2021
J. Chem. Inf. Model., 2021
2020
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
What Makes a Paper Be Highly Cited? 60 Years of the Journal of Chemical Information and Modeling.
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry.
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
2019
Random Forest Refinement of the KECSA2 Knowledge-Based Scoring Function for Protein Decoy Detection.
J. Chem. Inf. Model., 2019
J. Chem. Inf. Model., 2019
2018
Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.
J. Comput. Aided Mol. Des., 2018
2017
On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge.
J. Comput. Aided Mol. Des., 2017
2016
2015
J. Chem. Inf. Model., 2015
2014
2013
Development of the Knowledge-Based and Empirical Combined Scoring Algorithm (KECSA) To Score Protein-Ligand Interactions.
J. Chem. Inf. Model., 2013
2012
Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for <i>Ab Initio</i> QM/MM-MD simulation".
J. Comput. Chem., 2012
Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores.
J. Comput. Aided Mol. Des., 2012
2011
Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry.
J. Comput. Chem., 2011
2006
Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases.
J. Comput. Chem., 2006
2005
J. Comput. Chem., 2005
2004
J. Comput. Chem., 2004
2002
Molecular dynamics simulations of the dinuclear zinc--lactamase from Bacteroides fragilis complexed with imipenem.
J. Comput. Chem., 2002
Computation of the physio-chemical properties and data mining of large molecular collections.
J. Comput. Chem., 2002
2000
Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method.
J. Comput. Chem., 2000
1995
A Highly Portable Parallel Implementation of AMBER4 Using the Message Passing Interface Standart.
J. Comput. Chem., 1995
J. Comput. Chem., 1995
1994
J. Comput. Chem., 1994
1993
The application of the genetic algorithm to the minimization of potential energy functions.
J. Glob. Optim., 1993
Rapid approximation to molecular surface area via the use of Boolean logic and look-up tables.
J. Comput. Chem., 1993