Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

Emerging coronaviruses: Genome structure, replication, and pathogenesis

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SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor

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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

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Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

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Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

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Multiscale methods in drug design bridge chemical and biological complexity in the search for cures

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Identification, synthesis and evaluation of SARS-CoV and MERS-CoV 3C-like protease inhibitors

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An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

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SARS and MERS: recent insights into emerging coronaviruses

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The p53 tetramer shows an induced-fit interaction of the C-terminal domain with the DNA-binding domain

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Evidence for Substrate Binding-Induced Zwitterion Formation in the Catalytic Cys-His Dyad of the SARS-CoV Main Protease

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MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

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Structure and function of an irreversible agonist-β2 adrenoceptor complex

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Activation mechanism of the  2-adrenergic receptor

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Concerted Interconversion between Ionic Lock Substates of the β2 Adrenergic Receptor Revealed by Microsecond Timescale Molecular Dynamics

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Protein Conformational Transitions: The Closure Mechanism of a Kinase Explored by Atomistic Simulations

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P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

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