Search Results - "Betz, Robin M"

Structural basis for σ1 receptor ligand recognition by Schmidt, Hayden R., Betz, Robin M., Dror, Ron O., Kruse, Andrew C.

“…The σ 1 receptor is a poorly understood membrane protein expressed throughout the human body. Ligands targeting the σ 1 receptor are in clinical trials for…”
Get full text

How Effectively Can Adaptive Sampling Methods Capture Spontaneous Ligand Binding? by Betz, Robin M, Dror, Ron O

“…Molecular dynamics (MD) simulations that capture the spontaneous binding of drugs and other ligands to their target proteins can reveal a great deal of useful…”
Get full text

Crystal Structure of an LSD-Bound Human Serotonin Receptor by Wacker, Daniel, Wang, Sheng, McCorvy, John D., Betz, Robin M., Venkatakrishnan, A.J., Levit, Anat, Lansu, Katherine, Schools, Zachary L., Che, Tao, Nichols, David E., Shoichet, Brian K., Dror, Ron O., Roth, Bryan L.

“…The prototypical hallucinogen LSD acts via serotonin receptors, and here we describe the crystal structure of LSD in complex with the human serotonin receptor…”
Get full text

Diverse GPCRs exhibit conserved water networks for stabilization and activation by Venkatakrishnan, A. J., Ma, Anthony K., Fonseca, Rasmus, Latorraca, Naomi R., Kelly, Brendan, Betz, Robin M., Asawa, Chaitanya, Kobilka, Brian K., Dror, Ron O.

“…G protein-coupled receptors (GPCRs) have evolved to recognize incredibly diverse extracellular ligands while sharing a common architecture and structurally…”
Get full text

Paramfit: Automated optimization of force field parameters for molecular dynamics simulations by Betz, Robin M., Walker, Ross C.

“…The generation of bond, angle, and torsion parameters for classical molecular dynamics force fields typically requires fitting parameters such that classical…”
Get full text

Lipid14: The Amber Lipid Force Field by Dickson, Callum J, Madej, Benjamin D, Skjevik, Åge A, Betz, Robin M, Teigen, Knut, Gould, Ian R, Walker, Ross C

“…The AMBER lipid force field has been updated to create Lipid14, allowing tensionless simulation of a number of lipid types with the AMBER MD package. The…”
Get full text

D₄ dopamine receptor high-resolution structures enable the discovery of selective agonists by Wang, Sheng, Wacker, Daniel, Levit, Anat, Che, Tao, Betz, Robin M., McCorvy, John D., Venkatakrishnan, A. J., Huang, Xi-Ping, Dror, Ron O., Shoichet, Brian K., Roth, Bryan L.

“…Dopamine receptors are implicated in the pathogenesis and treatment of nearly every neuropsychiatric disorder. Although thousands of drugs interact with these…”
Get full text

D 4 dopamine receptor high-resolution structures enable the discovery of selective agonists by Wang, Sheng, Wacker, Daniel, Levit, Anat, Che, Tao, Betz, Robin M, McCorvy, John D, Venkatakrishnan, A J, Huang, Xi-Ping, Dror, Ron O, Shoichet, Brian K, Roth, Bryan L

“…Dopamine receptors are implicated in the pathogenesis and treatment of nearly every neuropsychiatric disorder. Although thousands of drugs interact with these…”
Get full text

Structure-inspired design of β-arrestin-biased ligands for aminergic GPCRs by McCorvy, John D, Butler, Kyle V, Kelly, Brendan, Rechsteiner, Katie, Karpiak, Joel, Betz, Robin M, Kormos, Bethany L, Shoichet, Brian K, Dror, Ron O, Jin, Jian, Roth, Bryan L

“…D2 dopamine receptor ligands biased for b-arrestin recruitment were developed based on a receptor homology model that identified conserved ligand contacts…”
Get full text

Structural and Functional Analysis of a β2-Adrenergic Receptor Complex with GRK5 by Komolov, Konstantin E., Du, Yang, Duc, Nguyen Minh, Betz, Robin M., Rodrigues, João P.G.L.M., Leib, Ryan D., Patra, Dhabaleswar, Skiniotis, Georgios, Adams, Christopher M., Dror, Ron O., Chung, Ka Young, Kobilka, Brian K., Benovic, Jeffrey L.

“…The phosphorylation of agonist-occupied G-protein-coupled receptors (GPCRs) by GPCR kinases (GRKs) functions to turn off G-protein signaling and turn on…”
Get full text

Reversible versus irreversible inhibition modes of ERK2: a comparative analysis for ERK2 protein kinase in cancer therapy by Khan, Shama, Bjij, Imane, Betz, Robin M, Soliman, Mahmoud ES

“…Irreversible covalent drug inhibition is an emerging paradigm; however, critical gaps in unraveling the efficacy of molecular determinants still persist. We…”
Get full text

An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations by Betz, Robin M., DeBardeleben, Nathan A., Walker, Ross C.

“…SUMMARYMolecular dynamics (MD) simulations rely on the accurate evaluation and integration of Newton's equations of motion to propagate the positions of atoms…”
Get full text

Streamlining Development of a Multimillion-Line Computational Chemistry Code by Betz, Robin M., Walker, Ross C.

“…Computational science and engineering projects have goals and development strategies that can be quite different from those in the traditional scientific…”
Get full text

Structural basis for [sigma].sub.1 receptor ligand recognition by Schmidt, Hayden R, Betz, Robin M, Dror, Ron O, Kruse, Andrew C

“…The [sigma].sub.1 receptor is a poorly understood membrane protein expressed throughout the human body. Ligands targeting the [sigma].sub.1 receptor are in…”
Get full text

Structure-inspired design of [beta]-arrestin-biased ligands for aminergic GPCRs by Mccorvy, John D, Butler, Kyle V, Kelly, Brendan, Rechsteiner, Katie, Karpiak, Joel, Betz, Robin M, Kormos, Bethany L, Shoichet, Brian K, Dror, Ron O, Jin, Jian, Roth, Bryan L

“…Development of biased ligands targeting G protein-coupled receptors (GPCRs) is a promising approach for current drug discovery. Although structure-based drug…”
Get full text

Crystal Structure of an LSD-Bound Human Serotonin Receptor by Wacker, Daniel, Wang, Sheng, McCorvy, John D., Betz, Robin M., Venkatakrishnan, A. J., Levit, Anat, Lansu, Katherine, Schools, Zachary L., Che, Tao, Nichols, David E., Shoichet, Brian K., Dror, Ron O., Roth, Bryan L.

Get full text

Structural basis for σ 1 receptor ligand recognition by Schmidt, Hayden R, Betz, Robin M, Dror, Ron O, Kruse, Andrew C

“…The σ receptor is a poorly understood membrane protein expressed throughout the human body. Ligands targeting the σ receptor are in clinical trials for…”
Get full text

Structural and Functional Analysis of a β 2 -Adrenergic Receptor Complex with GRK5 by Komolov, Konstantin E, Du, Yang, Duc, Nguyen Minh, Betz, Robin M, Rodrigues, João P G L M, Leib, Ryan D, Patra, Dhabaleswar, Skiniotis, Georgios, Adams, Christopher M, Dror, Ron O, Chung, Ka Young, Kobilka, Brian K, Benovic, Jeffrey L

“…The phosphorylation of agonist-occupied G-protein-coupled receptors (GPCRs) by GPCR kinases (GRKs) functions to turn off G-protein signaling and turn on…”
Get full text

Implementing continuous integration software in an established computational chemistry software package by Betz, Robin M., Walker, Ross C.

“…Continuous integration is the software engineering principle of rapid and automated development and testing. We identify several key points of continuous…”
Get full text