Search Results - "McGee, Dwight"

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery by Lee, Tai-Sung, Allen, Bryce K, Giese, Timothy J, Guo, Zhenyu, Li, Pengfei, Lin, Charles, McGee, T. Dwight, Pearlman, David A, Radak, Brian K, Tao, Yujun, Tsai, Hsu-Chun, Xu, Huafeng, Sherman, Woody, York, Darrin M

“…Predicting protein–ligand binding affinities and the associated thermodynamics of biomolecular recognition is a primary objective of structure-based drug…”
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MMPBSA.py: An Efficient Program for End-State Free Energy Calculations by Miller, Bill R, McGee, T. Dwight, Swails, Jason M, Homeyer, Nadine, Gohlke, Holger, Roitberg, Adrian E

“…MM-PBSA is a post-processing end-state method to calculate free energies of molecules in solution. MMPBSA.py is a program written in Python for streamlining…”
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Identification of Zika Virus Inhibitors Using Homology Modeling and Similarity-Based Screening to Target Glycoprotein E by Telehany, Stephen M, Humby, Monica S, McGee, T. Dwight, Riley, Sean P, Jacobs, Amy, Rizzo, Robert C

“…The World Health Organization has designated Zika virus (ZIKV) as a dangerous, mosquito-borne pathogen that can cause severe developmental defects. The primary…”
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Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry by Dixon, Tom, MacPherson, Derek, Mostofian, Barmak, Dauzhenka, Taras, Lotz, Samuel, McGee, Dwight, Shechter, Sharon, Shrestha, Utsab R., Wiewiora, Rafal, McDargh, Zachary A., Pei, Fen, Pal, Rajat, Ribeiro, João V., Wilkerson, Tanner, Sachdeva, Vipin, Gao, Ning, Jain, Shourya, Sparks, Samuel, Li, Yunxing, Vinitsky, Alexander, Zhang, Xin, Razavi, Asghar M., Kolossváry, István, Imbriglio, Jason, Evdokimov, Artem, Bergeron, Louise, Zhou, Wenchang, Adhikari, Jagat, Ruprecht, Benjamin, Dickson, Alex, Xu, Huafeng, Sherman, Woody, Izaguirre, Jesus A.

“…Targeted protein degradation (TPD) is a promising approach in drug discovery for degrading proteins implicated in diseases. A key step in this process is the…”
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Benchmarking Adaptive Steered Molecular Dynamics (ASMD) on CHARMM Force Fields by Allen, Caley, Bureau, Hailey R., McGee, T. Dwight, Quirk, Stephen, Hernandez, Rigoberto

“…The potentials of mean force (PMFs) along the end‐to‐end distance of two different helical peptides have been obtained and benchmarked using the adaptive…”
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pH-REMD Simulations Indicate That the Catalytic Aspartates of HIV‑1 Protease Exist Primarily in a Monoprotonated State by McGee, T. Dwight, Edwards, Jesse, Roitberg, Adrian E

“…The protonation state of the catalytic aspartates of HIV-1 protease (HIVPR) is atypical and as a result is the subject of much debate. Modeling of the correct…”
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Evaluation of production parameters and health of dairy cows treated with pegbovigrastim in the transition period by Oliveira, Mauricio X.S., McGee, Dwight D., Brett, James A., Larson, Jamie E., Stone, Amanda E.

“…The aim of this study was to evaluate the effects of pegbovigrastim injection (Imrestor, Elanco Animal Health, Greenfield, IN) on production parameters and…”
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Structure-based identification of inhibitors targeting obstruction of the HIVgp41 N-heptad repeat trimer by McGee, T. Dwight, Yi, Hyun Ah, Allen, William J., Jacobs, Amy, Rizzo, Robert C.

“…[Display omitted] The viral protein HIVgp41 is an attractive and validated drug target that proceeds through a sequence of conformational changes crucial for…”
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Defective Hydrophobic Sliding Mechanism and Active Site Expansion in HIV‑1 Protease Drug Resistant Variant Gly48Thr/Leu89Met: Mechanisms for the Loss of Saquinavir Binding Potency by Goldfarb, Nathan E, Ohanessian, Meray, Biswas, Shyamasri, McGee, T. Dwight, Mahon, Brian P, Ostrov, David A, Garcia, Jose, Tang, Yan, McKenna, Robert, Roitberg, Adrian, Dunn, Ben M

“…HIV drug resistance continues to emerge; consequently, there is an urgent need to develop next generation antiretroviral therapeutics. Here we report on the…”
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Preliminary molecular dynamic simulations of the estrogen receptor alpha ligand binding domain from antagonist to apo by McGee, T Dwight, Edwards, Jesse, Roitberg, Adrian E

“…Estrogen receptors (ER) are known as nuclear receptors. They exist in the cytoplasm of human cells and serves as a DNA binding transcription factor that…”
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Investigating the conformational dynamics of HIV-1 protease through molecular dynamics by McGee, Terry Dwight

“…Human Immunodeficiency Virus (HIV), the virus that causes Acquired Immunodeficiency Syndrome (AIDS), is still one of the most prominent diseases in the world…”
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Investigating the conformational dynamics of HIV-1 protease through molecular dynamics by McGee, Terry Dwight, Jr

“…Human Immunodeficiency Virus (HIV), the virus that causes Acquired Immunodeficiency Syndrome (AIDS), is still one of the most prominent diseases in the world…”
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