Publications


 [ 1984 - 1989 ]    [ 1990 - 1994 ]    [ 1995 - 1999 ]    [ 2000 - 2004 ]    [ 2005 - 2009 ]    [ 2010 - 2014 ] 
[ 2015 - 2020 ]   [ 2021 - 2025 ]
                                                      2021-2025
  • “Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models” A. Sengupta; Z. Li; L.F. Song; P. Li; K. M. Merz, Jr. J. Chem Inf. Model, 2021, 61, 869-880. https://doi.org/10.1021/acs.jcim.0c01390
  • “Open-source multi-GPU-accelerated QM/MM simulations with AMBER and QUICK” V. Cruzeiro; M. Manathunga; K. M. Merz, Jr.; A. W. Götz ChemRxiv 2021 https://doi.org/10.26434/chemrxiv.13984028.v1Submitted J. Chem Inf. Model. 2021, 61, 2109–2115. https://doi.org/10.1021/acs.jcim.1c00169
  • “Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program” M. Manathunga; C. Jin; V. Cruzeiro; Y. Miao; D. Mu; K. Arumugam; K. Keipert; H. M. Aktulga; K. M. Merz, Jr.; A. Goetz ChemRxiv 2021 https://doi.org/10.26434/chemrxiv.13769209.v1 J. Chem. Theory Comput. 2021, 17, 3955-3966. https://doi.org/10.1021/acs.jctc.1c00145
  • ​“Formation of the Metal-Binding Core of the ZRT/IRT-like Protein (ZIP) Family Zinc Transporter” G. Sharma; K. M. Merz, Jr. Biochemistry 2021, 60, 2727-2738. https://doi.org/10.1021/acs.biochem.1c00415
  • “FFENCODER-PL: Pair Wise Energy Descriptors for Protein-Ligand Pose Selection” J. Pei; L. F. Song; K. M. Merz, Jr. J. Chem. Theory Comput. 2021, 17, 6647-6657. https://doi.org/10.1021/acs.jctc.1c0050334)
  • “Quantum Chemistry Calculations for Metabolomics” R. M. Borges; S. M. Colby; S. Das; A. S. Edison; O. Fiehn; T. Kind; J. Lee; A. T. Merrill; K. M. Merz, Jr.; T. O. Metz, J. R. Nunez; D. J. Tantillo; L.-P. Wang; S. Wang; R. S. Renslow Chem. Rev. 2021 121, 10, 5633–5670. (https://doi.org/10.1021/acs.chemrev.0c00901)
  • “A Critical Overview of Computational Approaches Employed for COVID-19 Drug Discovery” E. N. Muratov; R. Amaro; C. H. Andrade; N. Brown; S. Ekins; D. Fourches; O. Isayev; D. Kozakov. J. L. Medina-Franco; K. M. Merz, Jr.; T. I. Oprea; V. Poroikov; G. Schneider; M. H. Todd; A. Varnek; D. A. Winkler; A. V. Zakharov; A. Cherkasov; A. Tropsha Chem. Soc. Rev. 2021 50, 9121-9151. (https://doi.org/10.1039/D0CS01065K)
  • “Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2” G. Sharma; L. F. Song; K. M. Merz, Jr. J. Chem. Inf. Model. 2022, XX, XXX-XXX https://doi.org/10.1021/acs.jcim.1c01283
  • “Mechanism of Zinc Transport through the Zinc Transporter YiiP” G. Sharma; K. M. Merz, Jr. J. Chem. Theory Comput. 2022, 18, 4, 2556–2568. https://doi.org/10.1021/acs.jctc.1c00927
  • “In Silico Collision Cross Section Calculations to Aid Metabolite Annotation” S. Das; K. A. Tanamura; L. Dinpazhouh; M. Keng; C. Schumm; L. Leahy; C. A. Asef; M. Rainey; A. S. Edison; F. M. Fernandez; K. M. Merz, Jr. J. Am. Soc. Mass Spectrom. 2022, XX, XX-XXX. https://doi.org/10.1021/jasms.1c00315
  • “Systematic Evaluation of Ion Diffusion and Water Exchange” Z. Li; K. M. Merz, Jr. J. Chem. Theory Comput. 2022, XXX, XXX-XXX. https://doi.org/10.1021/acs.jctc.1c01189
  • “A Polarizable Cationic Dummy Metal Ion Model” A. Rahnamoun; K. A. O'Hearn; M. C. Kaymak; Z. Li; K. M. Merz Jr.; H. M. Aktulga ChemRxiv 2022 https://doi.org/10.26434/chemrxiv-2022-1fcdk
  • "JAX-ReaxFF: Gradient-Based Framework for Extremely Fast Optimization of Reactive Force Fields" M. C. Kaymak; A. Rahnamoun; K. O'Hearn; A. C.T. van Duin; K. M. Merz, Jr.; H. M. Aktulga ChemRxiv 2022  https://dx.doi.org/10.26434/chemrxiv-2021-b342n