Kenneth M. Merz

Cleveland Clinic Lerner College of Medicine

Also affiliated with Centre of Excellence in Molecular Biology, Michigan State University

Biochemistry, Genetics and Molecular BiologyArts and HumanitiesComputer SciencePhysics and Astronomy

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 100%percentile

0Author DataRank

Indexed papers

0in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Papers

Driven by 37 papers. Top paper: “AmberTools”.

AmberTools

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.3c01153

N/A

8.3DataRank · unranked

1950 citations

Hasan Metin Aktulga, Kellon Belfon, David S. Cerutti, G. Andrés Cisneros, Vinícius Wilian D. Cruzeiro +42 more

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Journal of the American Chemical Society(1995)10.1021/ja00124a002

N/A

1.4DataRank · unranked

13111 citations

Piotr Cieplak, Christopher I. Bayly, Ian R. Gould, Kenneth M. Merz, David M. Ferguson +5 more

The Amber biomolecular simulation programs

Journal of Computational Chemistry(2005)10.1002/jcc.20290

N/A

1.4DataRank · unranked

9524 citations

Thomas E. Cheatham, Tom Darden, Holger Gohlke, Ray Luo, Kenneth M. Merz +6 more

A critical overview of computational approaches employed for COVID-19 drug discovery

Chemical Society Reviews(2021)10.1039/d0cs01065k

N/A

0.804DataRank · unranked

212 citations

Rommie E. Amaro, Carolina Horta Andrade, Nathan Brown, Sean Ekins, Denis Fourches +14 more

Quantum Chemistry Calculations for Metabolomics

Chemical Reviews(2021)10.1021/acs.chemrev.0c00901

N/A

0.680DataRank · unranked

92 citations

Sean Colby, Susanta Das, Arthur S. Edison, Oliver Fiehn, Tobias Kind +9 more

A Polarizable Cationic Dummy Metal Ion Model

ChemRxiv(2022)10.26434/chemrxiv-2022-1fcdk

N/A

0DataRank · unranked

1 citations

Kurt A. O’Hearn, Mehmet Cagri Kaymak, Zhen Li, Kenneth M. Merz, Hasan Metin Aktulga +1 more

Consequences of Overfitting the van der Waals Radii of Ions

ChemRxiv(2022)10.26434/chemrxiv-2022-hfk25

N/A

0DataRank · unranked

1 citations

Zhen Li, Luke Landry, Kenneth M. Merz, Pengfei Li, Madelyn Smith

AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.2c00725

N/A

0DataRank · unranked

43 citations

Tai‐Sung Lee, Abir Ganguly, Timothy J. Giese, Maximilian CCJC Ebert, Paul Labute +3 more

Rational engineering of an elevator-type metal transporter ZIP8 reveals a conditional selectivity filter critically involved in determining substrate specificity

Communications Biology(2023)10.1038/s42003-023-05146-w

N/A

0DataRank · unranked

20 citations

Zhen Li, Dexin Sui, Gaurav Sharma, Tianqi Wang, Keith W. MacRenaris +4 more

Getting zinc into and out of cells

Methods in enzymology on CD-ROM/Methods in enzymology(2023)10.1016/bs.mie.2023.05.003

N/A

0DataRank · unranked

1 citations

Majid Jafari, Kenneth M. Merz, Gaurav Sharma

Consequences of Overfitting the van der Waals Radii of Ions

ChemRxiv(2023)10.26434/chemrxiv-2022-hfk25-v2

N/A

0DataRank · unranked

2 citations

Zhen Li, Luke Landry, Kenneth M. Merz, Pengfei Li, Madelyn Smith

Rational engineering of an elevator-type metal transporter ZIP8 reveals a conditional selectivity filter critically involved in determining substrate specificity

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.06.19.545588

N/A

0DataRank · unranked

2 citations

Zhen Li, Dexin Sui, Gaurav Sharma, Tianqi Wang, Keith W. MacRenaris +4 more

Molecular Gas Phase Conformational Ensembles

ChemRxiv(2023)10.26434/chemrxiv-2023-hc8jv

N/A

0DataRank · unranked

1 citations

Kenneth M. Merz, Susanta Das

Molecular Gas Phase Conformational Ensembles

ChemRxiv(2023)10.26434/chemrxiv-2023-hc8jv-v2

N/A

0DataRank · unranked

1 citations

Kenneth M. Merz, Susanta Das

Molecular Gas Phase Conformational Ensembles

ChemRxiv(2023)10.26434/chemrxiv-2023-hc8jv-v3

N/A

0DataRank · unranked

1 citations

Kenneth M. Merz, Susanta Das

Simulating Metal-Imidazole Complexes

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.4c00581

N/A

0DataRank · unranked

22 citations

Subhamoy Bhowmik, Luca Sagresti, Giuseppe Brancato, Madelyn Smith, David E. Benson +3 more

Thermodynamics of Metal–Acetate Interactions

The Journal of Physical Chemistry B(2024)10.1021/acs.jpcb.3c06567

N/A

0DataRank · unranked

21 citations

Zhen Li, Lin Frank Song, Luca Sagresti, Giuseppe Brancato, Kenneth M. Merz +1 more

Eliminating the Deadwood: A Machine Learning Model for CCS Knowledge-Based Conformational Focusing for Lipids

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c01051

N/A

0DataRank · unranked

4 citations

Kenneth M. Merz, Mithony Keng

Toward AI/ML-assisted discovery of transition metal complexes

Annual reports in computational chemistry(2024)10.1016/bs.arcc.2024.10.003

N/A

0DataRank · unranked

3 citations

Kenneth M. Merz, Hongni Jin

A critical overview of computational approaches employed for COVID-19 drug discovery

UNC Libraries(2024)10.17615/bwe6-fp72

N/A

0DataRank · unranked

5 citations

Kenneth M. Merz, Matthew H. Todd, José L. Medina‐Franco, Sean Ekins, Alexey Zakharov +14 more

Mg2+-Ion Dependence Revealed for a BAHD 13-O-β-Aminoacyltransferase from Taxus Plants

JACS Au(2024)10.1021/jacsau.4c00577

N/A

0DataRank · unranked

2 citations

Zhen Li, Kenneth M. Merz, Kevin D. Walker, Aimen Al‐Hilfi

Accurate quantum-centric simulations of supramolecular interactions

arXiv (Cornell University)(2024)10.48550/arxiv.2410.09209

N/A

0DataRank · unranked

6 citations

Akhil Shajan, Javier Robledo Moreno, Zhen Li, Abhishek Mitra, Mário Motta +7 more

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

ChemRxiv(2024)10.26434/chemrxiv-2024-n7j2r

N/A

0DataRank · unranked

1 citations

Kenneth M. Merz, H.-Q. Jin

Molecular insights into substrate translocation in an elevator-type metal transporter

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.09.18.613805

N/A

0DataRank · unranked

0 citations

Majid Jafari, Tuo Zhang, Dexin Sui, Luca Sagresti, Kenneth M. Merz +2 more

Integrating Machine Learning and Quantum Circuits for Proton Affinity Predictions

arXiv (Cornell University)(2024)10.48550/arxiv.2411.17856

N/A

0DataRank · unranked

0 citations

Kenneth M. Merz, Jin, Hongni

Recent Developments in Amber Biomolecular Simulations

Journal of Chemical Information and Modeling(2025)10.1021/acs.jcim.5c01063

N/A

0DataRank · unranked

131 citations

David S. Cerutti, Vinícius Wilian D. Cruzeiro, Thomas A. Darden, Robert E. Duke, Mahdieh Ghazimirsaeed +26 more

Implicit Solvent Sample-Based Quantum Diagonalization

The Journal of Physical Chemistry B(2025)10.1021/acs.jpcb.5c01030

N/A

0DataRank · unranked

10 citations

Akhil Shajan, Fangchun Liang, Kenneth M. Merz, Danil Kaliakin

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)10.1021/acs.jctc.5c01079

N/A

0DataRank · unranked

6 citations

L. Benedetti, Kenneth M. Merz, Giuseppe Brancato, Luca Sagresti

Accurate quantum-centric simulations of intermolecular interactions

Communications Physics(2025)10.1038/s42005-025-02305-9

N/A

0DataRank · unranked

6 citations

Akhil Shajan, Fangchun Liang, Javier Robledo Moreno, Zhen Li, Abhishek Mitra +8 more

In Silico Characterization of Glycan Ions from IM-MS Collision Cross Section

Journal of the American Society for Mass Spectrometry(2025)10.1021/jasms.4c00370

N/A

0DataRank · unranked

5 citations

Kenneth M. Merz, Mithony Keng

State Ensemble Energy Recognition (SEER): A Hybrid Gas-Phase Molecular Charge State Predictor

Journal of Chemical Information and Modeling(2025)10.1021/acs.jcim.5c00980

N/A

0DataRank · unranked

1 citations

Kenneth M. Merz, Mithony Keng

PEAS: An Application for Autonomous Precision Conformation Sampling

Journal of Chemical Information and Modeling(2025)10.1021/acs.jcim.5c02104

N/A

0DataRank · unranked

0 citations

Kenneth M. Merz, Mithony Keng

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(2025)10.1002/adsc.70200

N/A

0DataRank · unranked

0 citations

Esther Franco, Connor J. Grady, Zinia Mohanta, Michael T. McMahon, Milana Bazayeva +4 more

Validation of Free Energy Methods in AMBER

Journal of Chemical Information and Modeling(2020)10.1021/acs.jcim.0c00285

N/A

0DataRank · unranked

27 citations

Yujun Tao, Tai‐Sung Lee, Kenneth M. Merz, Darrin M. York, Hsu‐Chun Tsai

Formation of the Metal-Binding Core of the ZRT/IRT-like Protein (ZIP) Family Zinc Transporter

Biochemistry(2021)10.1021/acs.biochem.1c00415

N/A

0DataRank · unranked

19 citations

Kenneth M. Merz, Gaurav Sharma

Computer-aided drug design, quantum-mechanical methods for biological problems

Current Opinion in Structural Biology(2022)10.1016/j.sbi.2022.102417

N/A

0DataRank · unranked

49 citations

Andreas W. Götz, Kenneth M. Merz, Madushanka Manathunga

Mechanism of Zinc Transport through the Zinc Transporter YiiP

Journal of Chemical Theory and Computation(2022)10.1021/acs.jctc.1c00927

N/A

0DataRank · unranked

17 citations

Kenneth M. Merz, Gaurav Sharma