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Search Results - Belfon, Kellon A A
Search Results - Belfon, Kellon A A
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ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
by
Tian, Chuan
,
Kasavajhala, Koushik
,
Belfon, Kellon A. A
,
Raguette, Lauren
,
Huang, He
,
Migues, Angela N
,
Bickel, John
,
Wang, Yuzhang
,
Pincay, Jorge
,
Wu, Qin
,
Simmerling, Carlos
Published in
Journal of chemical theory and computation
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Free Energy Landscapes from SARS-CoV‑2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket
by
Fallon, Lucy
,
Belfon, Kellon A. A
,
Raguette, Lauren
,
Wang, Yuzhang
,
Stepanenko, Darya
,
Cuomo, Abbigayle
,
Guerra, Jose
,
Budhan, Stephanie
,
Varghese, Sarah
,
Corbo, Christopher P
,
Rizzo, Robert C
,
Simmerling, Carlos
Published in
Journal of the American Chemical Society
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phosaa14SB and phosaa19SB: Updated Amber Force Field Parameters for Phosphorylated Amino Acids
by
Raguette, Lauren E
,
Cuomo, Abbigayle E
,
Belfon, Kellon A A
,
Tian, Chuan
,
Hazoglou, Victoria
,
Witek, Gabriela
,
Telehany, Stephen M
,
Wu, Qin
,
Simmerling, Carlos
Published in
Journal of chemical theory and computation
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Theoretical analysis of an all-photonic multifunctional molecular logic device: Using TD-DFT//DFT to assess photochromic activity of multimeric photochrome
by
Belfon, Kellon A.A.
,
Gough, Jonathan D.
Published in
Chemical physics letters
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Geometry deformation and mesomeric effect at the minimal-energy conical intersections and their relationship to the photoreactivity of indolylfulgides: A TD-DFT study
by
Belfon, Kellon A.A.
,
Gough, Jonathan D.
Published in
Chemical physics letters
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ff19SB: Amino-acid specific protein backbone parameters trained against quantum mechanics energy surfaces in solution
by
Tian, Chuan
,
Kasavajhala, Koushik
,
Belfon, Kellon A. A.
,
Raguette, Lauren
,
Huang, He
,
Migues, Angela N.
,
Bickel, John
,
Wang, Yuzhang
,
Pincay, Jorge
,
Wu, Qin
,
Simmerling, Carlos
Published in
Journal of chemical theory and computation
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The flexibility of ACE2 in the context of SARS-CoV-2 infection
by
Barros, Emilia P.
,
Casalino, Lorenzo
,
Gaieb, Zied
,
Dommer, Abigail C.
,
Wang, Yuzhang
,
Fallon, Lucy
,
Raguette, Lauren
,
Belfon, Kellon
,
Simmerling, Carlos
,
Amaro, Rommie E.
Published in
Biophysical journal
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AmberTools
by
Case, David A.
,
Aktulga, Hasan Metin
,
Belfon, Kellon
,
Cerutti, David S.
,
Cisneros, G. Andrés
,
Cruzeiro, Vinícius Wilian D.
,
Forouzesh, Negin
,
Giese, Timothy J.
,
Götz, Andreas W.
,
Gohlke, Holger
,
Izadi, Saeed
,
Kasavajhala, Koushik
,
Kaymak, Mehmet C.
,
King, Edward
,
Kurtzman, Tom
,
Lee, Tai-Sung
,
Li, Pengfei
,
Liu, Jian
,
Luchko, Tyler
,
Luo, Ray
,
Manathunga, Madushanka
,
Machado, Matias R.
,
Nguyen, Hai Minh
,
O’Hearn, Kurt A.
,
Onufriev, Alexey V.
,
Pan, Feng
,
Pantano, Sergio
,
Qi, Ruxi
,
Rahnamoun, Ali
,
Risheh, Ali
,
Schott-Verdugo, Stephan
,
Shajan, Akhil
,
Swails, Jason
,
Wang, Junmei
,
Wei, Haixin
,
Wu, Xiongwu
,
Wu, Yongxian
,
Zhang, Shi
,
Zhao, Shiji
,
Zhu, Qiang
,
Cheatham, Thomas E.
,
Roe, Daniel R.
,
Roitberg, Adrian
,
Simmerling, Carlos
,
York, Darrin M.
,
Nagan, Maria C.
,
Merz, Kenneth M.
Published in
Journal of chemical information and modeling
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