Using Quantum Mechanical Approaches to Study Biological Systems

por Merz, Kenneth M.
Publicado 2014

Metal Ion Modeling Using Classical Mechanics

por Li, Pengfei, Merz, Kenneth M.
Publicado 2017

Role of Substrate Dynamics in Protein Prenylation Reactions

por Chakravorty, Dhruva K., Merz, Kenneth M.
Publicado 2014

Origin of Product Selectivity in a Prenyl Transfer Reaction from the Same Intermediate: Exploration of Multiple FtmPT1-Catalyzed Prenyl Transfer Pathways

por Pan, Li-Li, Yang, Yue, Merz, Kenneth M.
Publicado 2014

Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-Type Nonbonded Model in Explicit Water

por Li, Pengfei, Song, Lin Frank, Merz, Kenneth M.
Publicado 2014

KECSA-Movable Type Implicit Solvation Model (KMTISM)

por Zheng, Zheng, Wang, Ting, Li, Pengfei, Merz, Kenneth M.
Publicado 2014

Bringing Clarity to the Prediction of Protein–Ligand Binding Free Energies via “Blurring”

por Ucisik, Melek N., Zheng, Zheng, Faver, John C., Merz, Kenneth M.
Publicado 2014

Molecular Dynamics Study of Helicobacter pylori Urease

por Minkara, Mona S., Ucisik, Melek N., Weaver, Michael N., Merz, Kenneth M.
Publicado 2014

Implementation of Protocols To Enable Doctoral Training in Physical and Computational Chemistry of a Blind Graduate Student

por Minkara, Mona S., Weaver, Michael N., Gorske, Jim, Bowers, Clifford R., Merz, Kenneth M.
Publicado 2015

The Ecstasy and Agony of Assay Interference Compounds

por Aldrich, Courtney, Bertozzi, Carolyn, Georg, Gunda I., Kiessling, Laura, Lindsley, Craig, Liotta, Dennis, Merz, Kenneth M., Schepartz, Alanna, Wang, Shaomeng
Publicado 2017

The Energy Computation Paradox and ab initio Protein Folding

por Faver, John C., Benson, Mark L., He, Xiao, Roberts, Benjamin P., Wang, Bing, Marshall, Michael S., Sherrill, C. David, Merz, Kenneth M.
Publicado 2011

Trapping intermediates in metal transfer reactions of the CusCBAF export pump of Escherichia coli

por Chacón, Kelly N., Perkins, Jonathan, Mathe, Zachary, Alwan, Katherine, Ho, Ethan N., Ucisik, Melek N., Merz, Kenneth M., Blackburn, Ninian J.
Publicado 2018

Quantum Chemistry Calculations for Metabolomics: Focus Review

por Borges, Ricardo M., Colby, Sean M., Das, Susanta, Edison, Arthur S., Fiehn, Oliver, Kind, Tobias, Lee, Jesi, Merrill, Amy T., Merz, Kenneth M., Metz, Thomas O., Nunez, Jamie R., Tantillo, Dean J., Wang, Lee-Ping, Wang, Shunyang, Renslow, Ryan S.
Publicado 2021

A critical overview of computational approaches employed for COVID-19 drug discovery

por Muratov, Eugene N., Amaro, Rommie, Andrade, Carolina H., Brown, Nathan, Ekins, Sean, Fourches, Denis, Isayev, Olexandr, Kozakov, Dima, Medina-Franco, José L., Merz, Kenneth M., Oprea, Tudor I., Poroikov, Vladimir, Schneider, Gisbert, Todd, Matthew H., Varnek, Alexandre, Winkler, David A., Zakharov, Alexey V., Cherkasov, Artem, Tropsha, Alexander
Publicado 2021

AmberTools

por 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.
Publicado 2023

Update to Our Reader, Reviewer, and Author Communities—April 2020

por Burrows, Cynthia J., Wang, Shu, Kim, Hyun Jae, Meyer, Gerald J., Schanze, Kirk, Lee, T. Randall, Lutkenhaus, Jodie L., Kaplan, David, Jones, Christopher, Bertozzi, Carolyn, Kiessling, Laura, Mulcahy, Mary Beth, Lindsley, Craig W., Finn, M. G., Blum, Joel D., Kamat, Prashant, Aldrich, Courtney C., Rowan, Stuart, Bin Liu, Liotta, Dennis, Weiss, Paul S., Zhang, Deqing, Ganesh, Krishna N., Sexton, Patrick, Atwater, Harry A., Gooding, J. Justin, Allen, David T., Voigt, Christopher A., Sweedler, Jonathan, Schepartz, Alanna, Rotello, Vincent, Lecommandoux, Sébastien, Sturla, Shana J., Hammes-Schiffer, Sharon, Buriak, Jillian, Steed, Jonathan W., Wu, Hongwei, Zimmerman, Julie, Brooks, Bryan, Savage, Phillip, Tolman, William, Hofmann, Thomas F., Brennecke, Joan F., Holme, Thomas A., Merz, Kenneth M., Scuseria, Gustavo, Jorgensen, William, Georg, Gunda I., Wang, Shaomeng, Proteau, Philip, Yates, John R., Stang, Peter, Walker, Gilbert C., Hillmyer, Marc, Taylor, Lynne S., Odom, Teri W., Carreira, Erick, Rossen, Kai, Chirik, Paul, Miller, Scott J., McCoy, Anne, Shea, Joan-Emma, Zanni, Martin, Murphy, Catherine, Scholes, Gregory, Loo, Joseph A.
Publicado 2020

Update to Our Reader, Reviewer, and Author Communities—April 2020

por Burrows, Cynthia J., Wang, Shu, Kim, Hyun Jae, Meyer, Gerald J., Schanze, Kirk, Lee, T. Randall, Lutkenhaus, Jodie L., Kaplan, David, Jones, Christopher, Bertozzi, Carolyn, Kiessling, Laura, Mulcahy, Mary Beth, Lindsley, Craig W., Finn, M. G., Blum, Joel D., Kamat, Prashant, Aldrich, Courtney C., Rowan, Stuart, Bin Liu, Liotta, Dennis, Weiss, Paul S., Zhang, Deqing, Ganesh, Krishna N., Sexton, Patrick, Atwater, Harry A., Gooding, J. Justin, Allen, David T., Voigt, Christopher A., Sweedler, Jonathan, Schepartz, Alanna, Rotello, Vincent, Lecommandoux, Sébastien, Sturla, Shana J., Hammes-Schiffer, Sharon, Buriak, Jillian, Steed, Jonathan W., Wu, Hongwei, Zimmerman, Julie, Brooks, Bryan, Savage, Phillip, Tolman, William, Hofmann, Thomas F., Brennecke, Joan F., Holme, Thomas A., Merz, Kenneth M., Scuseria, Gustavo, Jorgensen, William, Georg, Gunda I., Wang, Shaomeng, Proteau, Philip, Yates, John R., Stang, Peter, Walker, Gilbert C., Hillmyer, Marc, Taylor, Lynne S., Odom, Teri W., Carreira, Erick, Rossen, Kai, Chirik, Paul, Miller, Scott J., McCoy, Anne, Shea, Joan-Emma, Zanni, Martin, Murphy, Catherine, Scholes, Gregory, Loo, Joseph A.
Publicado 2020

Confronting Racism in Chemistry Journals

por Burrows, Cynthia J., Huang, Jiaxing, Wang, Shu, Kim, Hyun Jae, Meyer, Gerald J., Schanze, Kirk, Lee, T. Randall, Lutkenhaus, Jodie L., Kaplan, David, Jones, Christopher, Bertozzi, Carolyn, Kiessling, Laura, Mulcahy, Mary Beth, Lindsley, Craig W., Finn, M. G., Blum, Joel D., Kamat, Prashant, Choi, Wonyong, Snyder, Shane, Aldrich, Courtney C., Rowan, Stuart, Liu, Bin, Liotta, Dennis, Weiss, Paul S., Zhang, Deqing, Ganesh, Krishna N., Atwater, Harry A., Gooding, J. Justin, Allen, David T., Voigt, Christopher A., Sweedler, Jonathan, Schepartz, Alanna, Rotello, Vincent, Lecommandoux, Sébastien, Sturla, Shana J., Hammes-Schiffer, Sharon, Buriak, Jillian, Steed, Jonathan W., Wu, Hongwei, Zimmerman, Julie, Brooks, Bryan, Savage, Phillip, Tolman, William, Hofmann, Thomas F., Brennecke, Joan F., Holme, Thomas A., Merz, Kenneth M., Scuseria, Gustavo, Jorgensen, William, Georg, Gunda I., Wang, Shaomeng, Proteau, Philip, Yates, John R., Stang, Peter, Walker, Gilbert C., Hillmyer, Marc, Taylor, Lynne S., Odom, Teri W., Carreira, Erick, Rossen, Kai, Chirik, Paul, Miller, Scott J., Shea, Joan-Emma, McCoy, Anne, Zanni, Martin, Hartland, Gregory, Scholes, Gregory, Loo, Joseph A., Milne, James, Tegen, Sarah B., Kulp, Daniel T., Laskin, Julia
Publicado 2020

Confronting Racism in Chemistry Journals

por Burrows, Cynthia J., Huang, Jiaxiang, Wang, Shu, Kim, Hyun Jae, Meyer, Gerald J., Schanze, Kirk, Lee, T. Randall, Lutkenhaus, Jodie L., Kaplan, David, Jones, Christopher, Bertozzi, Carolyn, Kiessling, Laura, Mulcahy, Mary Beth, Lindsley, Craig W., Finn, M. G., Blum, Joel D., Kamat, Prashant, Choi, Wonyong, Snyder, Shane, Aldrich, Courtney C., Rowan, Stuart, Liu, Bin, Liotta, Dennis, Weiss, Paul S., Zhang, Deqing, Ganesh, Krishna N., Atwater, Harry A., Gooding, J. Justin, Allen, David T., Voigt, Christopher A., Sweedler, Jonathan, Schepartz, Alanna, Rotello, Vincent, Lecommandoux, Sébastien, Sturla, Shana J., Hammes-Schiffer, Sharon, Buriak, Jillian, Steed, Jonathan W., Wu, Hongwei, Zimmerman, Julie, Brooks, Bryan, Savage, Phillip, Tolman, William, Hofmann, Thomas F., Brennecke, Joan F., Holme, Thomas A., Merz, Kenneth M., Scuseria, Gustavo, Jorgensen, William, Georg, Gunda I., Wang, Shaomeng, Proteau, Philip, Yates, John R., Stang, Peter, Walker, Gilbert C., Hillmyer, Marc, Taylor, Lynne S., Odom, Teri W., Carreira, Erick, Rossen, Kai, Chirik, Paul, Miller, Scott J., Shea, Joan-Emma, McCoy, Anne, Zanni, Martin, Hartland, Gregory, Scholes, Gregory, Loo, Joseph A., Milne, James, Tegen, Sarah B., Kulp, Daniel T., Laskin, Julia
Publicado 2020