Drug Discovery by Automated Adaptation of Chemical Structure and Identity
Patel, Lara A., Chau, Phuong, Debesai, Serena, Darwin, Leah, Neale, Chris
Published in Journal of chemical theory and computation (09.08.2022)
Published in Journal of chemical theory and computation (09.08.2022)
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Journal Article
Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures
Yoon, Tae Jun, Patel, Lara A, Vigil, Matthew J, Maerzke, Katie A, Findikoglu, Alp T, Currier, Robert P
Published in The Journal of chemical physics (14.12.2019)
Published in The Journal of chemical physics (14.12.2019)
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Journal Article
Inferring Pathways of Oxidative Folding from Prefolding Free Energy Landscapes of Disulfide-Rich Toxins
Mansbach, Rachael A., Patel, Lara A., Watson, Natalya A., Kubicek-Sutherland, Jessica Z., Gnanakaran, S.
Published in The journal of physical chemistry. B (02.03.2023)
Published in The journal of physical chemistry. B (02.03.2023)
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Journal Article
GAP positions catalytic H-Ras residue Q61 for GTP hydrolysis in molecular dynamics simulations, complicating chemical rescue of Ras deactivation
Patel, Lara A., Waybright, Timothy J., Stephen, Andrew G., Neale, Chris
Published in Computational biology and chemistry (01.06.2023)
Published in Computational biology and chemistry (01.06.2023)
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Journal Article
The RIT1 C-terminus associates with lipid bilayers via charge complementarity
Migliori, Amy D., Patel, Lara A., Neale, Chris
Published in Computational biology and chemistry (01.04.2021)
Published in Computational biology and chemistry (01.04.2021)
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Journal Article
Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D
Vithani, Neha, Zhang, She, Thompson, Jeffrey P, Patel, Lara A, Demidov, Alex, Xia, Junchao, Balaeff, Alexander, Mentes, Ahmet, Arnautova, Yelena A, Kohlmann, Anna, Lawson, J David, Nicholls, Anthony, Skillman, A Geoffrey, LeBard, David N
Published in Journal of chemical information and modeling (17.10.2024)
Published in Journal of chemical information and modeling (17.10.2024)
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Journal Article
Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework
López, Cesar A., Zhang, Xiaohua, Aydin, Fikret, Shrestha, Rebika, Van, Que N., Stanley, Christopher B., Carpenter, Timothy S., Nguyen, Kien, Patel, Lara A., Chen, De, Burns, Violetta, Hengartner, Nicolas W., Reddy, Tyler J. E., Bhatia, Harsh, Di Natale, Francesco, Tran, Timothy H., Chan, Albert H., Simanshu, Dhirendra K., Nissley, Dwight V., Streitz, Frederick H., Stephen, Andrew G., Turbyville, Thomas J., Lightstone, Felice C., Gnanakaran, Sandrasegaram, Ingólfsson, Helgi I., Neale, Chris
Published in Journal of chemical theory and computation (09.08.2022)
Published in Journal of chemical theory and computation (09.08.2022)
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Journal Article
Inferring Pathways of Oxidative Folding from Prefolding Free Energy Landscapes of Disulfide-Rich Toxins
Mansbach, Rachael A., Patel, Lara A., Watson, Natalya A., Kubicek-Sutherland, Jessica Z., Gnanakaran, S.
Published in The journal of physical chemistry. B (15.02.2023)
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Published in The journal of physical chemistry. B (15.02.2023)
Journal Article
GAP positions catalytic h-Ras residue Q61 for GTP hydrolysis in MD simulations
Patel, Lara A., Waybright, Timothy J., Stephen, Andrew G., Neale, Chris
Published in Biophysical journal (11.02.2022)
Published in Biophysical journal (11.02.2022)
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Journal Article
The RIT1 C-terminus associates with lipid bilayers via charge complementarity
Migliori, Amy D., Patel, Lara A., Neale, Chris
Published in Computational biology and chemistry (19.01.2021)
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Published in Computational biology and chemistry (19.01.2021)
Journal Article
Thermodynamics, dynamics, and structure of supercritical water at extreme conditions
Yoon, Tae Jun, Patel, Lara A., Ju, Taeho, Vigil, Matthew J., Findikoglu, Alp T., Currier, Robert P., Maerzke, Katie A.
Published in Physical chemistry chemical physics : PCCP (01.07.2020)
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Published in Physical chemistry chemical physics : PCCP (01.07.2020)
Journal Article