The QM-MM interface for CHARMM-deMon. - Bogdan Lev; Rui Zhang; Aurélien de la Lande; Dennis R. Salahub; Sergei Yu Noskov (J. Comput. Chem., 2010)

Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore Domain. - Serdar Durdagi; Henry J. Duff; Sergei Yu Noskov (J. Chem. Inf. Model., 2011)

Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding. - Serdar Durdagi; Sumukh Deshpande; Henry J. Duff; Sergei Yu Noskov (J. Chem. Inf. Model., 2012)

The Molecular Mechanism of Ion-Dependent Gating in Secondary Transporters. - Chunfeng Zhao; Sergei Yu Noskov (PLoS Comput. Biol., 2013)

Microsecond simulations of DNA and ion transport in nanopores with novel ion-ion and ion-nucleotides effective potentials. - Pablo M. De Biase; Suren Markosyan; Sergei Yu Noskov (J. Comput. Chem., 2014)

BROMOC suite: Monte Carlo/Brownian dynamics suite for studies of ion permeation and DNA transport in biological and artificial pores with effective potentials. - Pablo M. De Biase; Suren Markosyan; Sergei Yu Noskov (J. Comput. Chem., 2015)

Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes. - Williams E. Miranda; Sergei Yu Noskov; Pedro A. Valiente (J. Chem. Inf. Model., 2015)

K+ Block Is the Mechanism of Functional Asymmetry in Bacterial Nav Channels. - Van Ngo; Yibo Wang 011; Stephan Haas; Sergei Yu Noskov; Robert A. Farley (PLoS Comput. Biol., 2016)

Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations. - Mahdi Mousaei; Meruyert Kudaibergenova; Alexander D. MacKerell Jr.; Sergei Yu Noskov (J. Chem. Inf. Model., 2020)

Mapping of Ion and Substrate Binding Sites in Human Sodium Iodide Symporter (hNIS). - Hristina R. Zhekova; Toshie Sakuma; Ryan Johnson; Susanna C. Concilio; Patrycja J. Lech; Igor Zdravkovic; Mirna Damergi; Lukkana Suksanpaisan; Kah-Whye Peng; Stephen J. Russell; Sergei Yu Noskov (J. Chem. Inf. Model., 2020)

Toward Reducing hERG Affinities for DAT Inhibitors with a Combined Machine Learning and Molecular Modeling Approach. - Kuo-Hao Lee; Andrew D. Fant; Jiqing Guo; Andy Guan; Joslyn Jung; Mary Kudaibergenova; Williams E. Miranda; Therese Ku; Jianjing Cao; Soren Wacker; Henry J. Duff; Amy Hauck Newman; et al. (J. Chem. Inf. Model., 2021)