Kenneth M. Merz

Universitat Jaume I — Spain

Biochemistry, Genetics and Molecular Biology · Life Sciences

83h-index53.1kcitations689works5.32yr avg
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Research Topics

Protein Structure and Dynamics(136), Computational Drug Discovery Methods(101), Spectroscopy and Quantum Chemical Studies(78), Academic Writing and Publishing(65), Advanced Chemical Physics Studies(63)

Publications688 total

Reflections on the 65 Years of the <i>Journal of Chemical Information and Modeling</i> : Scientific Impact, Community, and the Evolution of Computational Molecular Science
Journal of Chemical Information and Modeling·2025
Biocatalytic Construction of a Chemical Exchange Saturation Transfer Magnetic Resonance Imaging Nucleoside Probe: Synthesis and Evaluation of 5‐Methyl‐5,6‐Dihydrothymidine
Advanced Synthesis & Catalysis·2025Open Access
PEAS: An Application for Autonomous Precision Conformation Sampling
Journal of Chemical Information and Modeling·2025Open Access
Accurate quantum-centric simulations of intermolecular interactions
Communications Physics·2025· 2 citedOpen Access
Simulating Metal Complex Formation and Ligand Exchange: Unraveling the Interplay between Entropy, Kinetics, and Mechanisms on the Chelate Effect
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges
Chemical Reviews·2025· 2 citedOpen Access
Recent Developments in Amber Biomolecular Simulations
Journal of Chemical Information and Modeling·2025· 35 citedOpen Access
State Ensemble Energy Recognition (SEER): A Hybrid Gas-Phase Molecular Charge State Predictor
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding Theory
Journal of Chemical Theory and Computation·2025· 7 cited
Assigning Peptide Structure from Ion-Mobility Mass Spectrometry Collision Cross Section Data
Journal of the American Society for Mass Spectrometry·2025· 3 citedOpen Access
Improving GANs by leveraging the quantum noise from real hardware
arXiv (Cornell University)·2025Open Access
Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channels
Nature Communications·2025· 3 citedOpen Access
Quantum-Centric Alchemical Free Energy Calculations
arXiv (Cornell University)·2025Open Access
Biocatalytic Construction of a CEST MRI Nucleoside Probe: Synthesis and Evaluation of 5-Methyl-5,6-dihydrothymidine
2025Open Access
Implicit Solvent Sample-Based Quantum Diagonalization
The Journal of Physical Chemistry B·2025· 8 citedOpen Access
Simulating metal complex formation and dynamics in aqueous solutions: Insights into stability, mechanism, and rates of ligand exchange
arXiv (Cornell University)·2025Open Access
QFGN: A Quantum Approach to High-Fidelity Implicit Neural Representations
arXiv (Cornell University)·2025Open Access
Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal Cutinase
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Ion-Induced Dipole Interactions Matter in Metadynamics Simulation of Transition Metal Ion Transporters
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
The need to implement FAIR principles in biomolecular simulations
Nature Methods·2025· 38 citedOpen Access
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Frequent Co-authors

Pengfei Li(10), Peter A. Kollman(6), Lin Frank Song(5), David A. Case(3), Thomas E. Cheatham(3), Holger Gohlke(3), Ray Luo(3), Alexey V. Onufriev(3), Carlos Simmerling(3), Tai‐Sung Lee(3), Darrin M. York(3), Bing Wang(3), Kaushik Raha(3), Wendy D. Cornell(2), Piotr Cieplak(2), Christopher I. Bayly(2), Ian R. Gould(2), David M. Ferguson(2), David C. Spellmeyer(2), Thomas Fox(2)