Molecular dynamics study of structure and gating of low molecular weight ion channels. - Dennis M. Newns; Qingfeng Zhong; Preston B. Moore; T. Husslein; Pratap Pattnaik; Michael L. Klein (Parallel Comput., 2000)

A parallel molecular dynamics simulation scheme for a molecular system with bond constraints in NPT ensemble. - Kwang Jin Oh; Michael L. Klein (Comput. Phys. Commun., 2006)

A general purpose parallel molecular dynamics simulation program. - Kwang Jin Oh; Michael L. Klein (Comput. Phys. Commun., 2006)

Ab initio calculations of intramolecular parameters for a class of arylamide polymers. - Satyavani Vemparala; Ivaylo Ivanov; Vojislava Pophristic; Katrin Spiegel; Michael L. Klein (J. Comput. Chem., 2006)

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. - Katrin Spiegel; Alessandra Magistrato; Patrick Maurer; Paolo Ruggerone; Ursula Rothlisberger; Paolo Carloni; Jan Reedijk; Michael L. Klein (J. Comput. Chem., 2008)

General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity. - David N. LeBard; Jérôme Hénin; Roderic G. Eckenhoff; Michael L. Klein; Grace Brannigan (PLoS Comput. Biol., 2012)

Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation. - S. G. Raju; Annika F. Barber; David N. LeBard; Michael L. Klein; Vincenzo Carnevale (PLoS Comput. Biol., 2013)

Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening. - Anjela Manandhar; Benjamin E. Blass; Dennis J. Colussi; Imane Almi; Magid Abou-Gharbia; Michael L. Klein; Khaled M. Elokely (J. Chem. Inf. Model., 2021)

Discovery of Novel Small-Molecule Inhibitors of SARS-CoV-2 Main Protease as Potential Leads for COVID-19 Treatment. - Anjela Manandhar; Vunnam Srinivasulu; Mohamad Hamad; Hamadeh Tarazi; Hany Omar; Dennis J. Colussi; John Gordon; Wayne Childers; Michael L. Klein; Taleb H. Al-Tel; Magid Abou-Gharbia; Khaled M. Elokely (J. Chem. Inf. Model., 2021)