Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach

por Burusco, Kepa K, Bruce, Neil J, Alibay, Irfan, Bryce, Richard A
Publicado 2015

Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19

por Mustafa, Ghulam, Nandekar, Prajwal P., Bruce, Neil J., Wade, Rebecca C.
Publicado 2019

The Effect of Force-Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics

por Mustafa, Ghulam, Nandekar, Prajwal P., Mukherjee, Goutam, Bruce, Neil J., Wade, Rebecca C.
Publicado 2020

webSDA: a web server to simulate macromolecular diffusional association

por Yu, Xiaofeng, Martinez, Michael, Gable, Annika L., Fuller, Jonathan C., Bruce, Neil J., Richter, Stefan, Wade, Rebecca C.
Publicado 2015

Influence of Transmembrane Helix Mutations on Cytochrome P450-Membrane Interactions and Function

por Mustafa, Ghulam, Nandekar, Prajwal P., Camp, Tyler J., Bruce, Neil J., Gregory, Michael C., Sligar, Stephen G., Wade, Rebecca C.
Publicado 2019

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

por Martinez, Michael, Bruce, Neil J., Romanowska, Julia, Kokh, Daria B., Ozboyaci, Musa, Yu, Xiaofeng, Öztürk, Mehmet Ali, Richter, Stefan, Wade, Rebecca C.
Publicado 2015

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

por Bruce, Neil J., Narzi, Daniele, Trpevski, Daniel, van Keulen, Siri C., Nair, Anu G., Röthlisberger, Ursula, Wade, Rebecca C., Carloni, Paolo, Hellgren Kotaleski, Jeanette
Publicado 2019

Prediction of homoprotein and heteroprotein complexes by protein docking and template‐based modeling: A CASP‐CAPRI experiment

por Lensink, Marc F., Velankar, Sameer, Kryshtafovych, Andriy, Huang, Shen‐You, Schneidman‐Duhovny, Dina, Sali, Andrej, Segura, Joan, Fernandez‐Fuentes, Narcis, Viswanath, Shruthi, Elber, Ron, Grudinin, Sergei, Popov, Petr, Neveu, Emilie, Lee, Hasup, Baek, Minkyung, Park, Sangwoo, Heo, Lim, Rie Lee, Gyu, Seok, Chaok, Qin, Sanbo, Zhou, Huan‐Xiang, Ritchie, David W., Maigret, Bernard, Devignes, Marie‐Dominique, Ghoorah, Anisah, Torchala, Mieczyslaw, Chaleil, Raphaël A.G., Bates, Paul A., Ben‐Zeev, Efrat, Eisenstein, Miriam, Negi, Surendra S., Weng, Zhiping, Vreven, Thom, Pierce, Brian G., Borrman, Tyler M., Yu, Jinchao, Ochsenbein, Françoise, Guerois, Raphaël, Vangone, Anna, Rodrigues, João P.G.L.M., van Zundert, Gydo, Nellen, Mehdi, Xue, Li, Karaca, Ezgi, Melquiond, Adrien S.J., Visscher, Koen, Kastritis, Panagiotis L., Bonvin, Alexandre M.J.J., Xu, Xianjin, Qiu, Liming, Yan, Chengfei, Li, Jilong, Ma, Zhiwei, Cheng, Jianlin, Zou, Xiaoqin, Shen, Yang, Peterson, Lenna X., Kim, Hyung‐Rae, Roy, Amit, Han, Xusi, Esquivel‐Rodriguez, Juan, Kihara, Daisuke, Yu, Xiaofeng, Bruce, Neil J., Fuller, Jonathan C., Wade, Rebecca C., Anishchenko, Ivan, Kundrotas, Petras J., Vakser, Ilya A., Imai, Kenichiro, Yamada, Kazunori, Oda, Toshiyuki, Nakamura, Tsukasa, Tomii, Kentaro, Pallara, Chiara, Romero‐Durana, Miguel, Jiménez‐García, Brian, Moal, Iain H., Férnandez‐Recio, Juan, Joung, Jong Young, Kim, Jong Yun, Joo, Keehyoung, Lee, Jooyoung, Kozakov, Dima, Vajda, Sandor, Mottarella, Scott, Hall, David R., Beglov, Dmitri, Mamonov, Artem, Xia, Bing, Bohnuud, Tanggis, Del Carpio, Carlos A., Ichiishi, Eichiro, Marze, Nicholas, Kuroda, Daisuke, Roy Burman, Shourya S., Gray, Jeffrey J., Chermak, Edrisse, Cavallo, Luigi, Oliva, Romina, Tovchigrechko, Andrey, Wodak, Shoshana J.
Publicado 2016