日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Characterizing the Conformational Dynamics of the Ribose Transporter B Protein in Escherichia coli: Enhanced Sampling via Multiple Force Fields

利用多力场增强采样来表征大肠杆菌核糖转运蛋白B的构象动力学

Juraschko, Nikolai; Rocha, Florencia Klein; Khalid, Syma

The need to implement FAIR principles in biomolecular simulations

在生物分子模拟中实施 FAIR 原则的必要性

Amaro, Rommie E; Åqvist, Johan; Bahar, Ivet; Battistini, Federica; Bellaiche, Adam; Beltran, Daniel; Biggin, Philip C; Bonomi, Massimiliano; Bowman, Gregory R; Bryce, Richard A; Bussi, Giovanni; Carloni, Paolo; Case, David A; Cavalli, Andrea; Chang, Chia-En A; Cheatham, Thomas E 3rd; Cheung, Margaret S; Chipot, Christophe; Chong, Lillian T; Choudhary, Preeti; Cisneros, G Andres; Clementi, Cecilia; Collepardo-Guevara, Rosana; Coveney, Peter; Covino, Roberto; Crawford, T Daniel; Dal Peraro, Matteo; de Groot, Bert L; Delemotte, Lucie; De Vivo, Marco; Essex, Jonathan W; Fraternali, Franca; Gao, Jiali; Gelpí, Josep Ll; Gervasio, Francesco L; González-Nilo, Fernando D; Grubmüller, Helmut; Guenza, Marina G; Guzman, Horacio V; Harris, Sarah; Head-Gordon, Teresa; Hernandez, Rigoberto; Hospital, Adam; Huang, Niu; Huang, Xuhui; Hummer, Gerhard; Iglesias-Fernández, Javier; Jensen, Jan H; Jha, Shantenu; Jiao, Wanting; Jorgensen, William L; Kamerlin, Shina C L; Khalid, Syma; Laughton, Charles; Levitt, Michael; Limongelli, Vittorio; Lindahl, Erik; Lindorff-Larsen, Kresten; Loverde, Sharon; Lundborg, Magnus; Luo, Yun L; Luque, F Javier; Lynch, Charlotte I; MacKerell, Alexander D Jr; Magistrato, Alessandra; Marrink, Siewert J; Martin, Hugh; McCammon, J Andrew; Merz, Kenneth; Moliner, Vicent; Mulholland, Adrian J; Murad, Sohail; Naganathan, Athi N; Nangia, Shikha; Noe, Frank; Noy, Agnes; Oláh, Julianna; O'Mara, Megan L; Ondrechen, Mary Jo; Onuchic, Jose N; Onufriev, Alexey; Osuna, Sílvia; Palermo, Giulia; Panchenko, Anna R; Pantano, Sergio; Parish, Carol; Parrinello, Michele; Perez, Alberto; Perez-Acle, Tomas; Perilla, Juan R; Pettitt, B Montgomery; Pietropaolo, Adriana; Piquemal, Jean-Philip; Poma, Adolfo B; Praprotnik, Matej; Ramos, Maria J; Ren, Pengyu; Reuter, Nathalie; Roitberg, Adrian; Rosta, Edina; Rovira, Carme; Roux, Benoit; Rothlisberger, Ursula; Sanbonmatsu, Karissa Y; Schlick, Tamar; Shaytan, Alexey K; Simmerling, Carlos; Smith, Jeremy C; Sugita, Yuji; Świderek, Katarzyna; Taiji, Makoto; Tao, Peng; Tieleman, D Peter; Tikhonova, Irina G; Tirado-Rives, Julian; Tuñón, Iñaki; van der Kamp, Marc W; van der Spoel, David; Velankar, Sameer; Voth, Gregory A; Wade, Rebecca; Warshel, Ariel; Welborn, Valerie Vaissier; Wetmore, Stacey D; Wheeler, Travis J; Wong, Chung F; Yang, Lee-Wei; Zacharias, Martin; Orozco, Modesto

Diacylation of Peptides Enables the Construction of Functional Vesicles for Drug-Carrying Liposomes

肽的二酰化作用可用于构建载药脂质体的功能性囊泡

Cho, Christy J; Kang, Sangyoon; Pedebos, Conrado; Khalid, Syma; Brea, Roberto J; Devaraj, Neal K

Small siphophage binding to an open state of the LptDE outer membrane lipopolysaccharide translocon

小型噬菌体与LptDE外膜脂多糖转位子的开放状态结合

Dunbar, Emily; Clark, Robert; Baslé, Arnaud; Allyjaun, Shenaz; Newman, Hector; Hubbard, Julia; Khalid, Syma; van den Berg, Bert

Following phospholipid transfer through the OmpF(3)-MlaA-MlaC lipid shuttle with native mass spectrometry

利用天然质谱法研究磷脂通过 OmpF(3)-MlaA-MlaC 脂质穿梭转移的过程

Kirschbaum, Carla; Bennett, Jack L; Tian, Qiaoyu; Sen, Navoneel; Smith, Iain P S; Wu, Di; Benesch, Justin L P; Khalid, Syma; Isom, Georgia; Robinson, Carol V

Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field

Martini 3 粗粒化力场中二糖参数化的系统方法

Brandner, Astrid F; Smith, Iain P S; Marrink, Siewert J; Souza, Paulo C T; Khalid, Syma

Polymyxins slow down lateral diffusion of proteins and lipopolysaccharide in the E. coli outer membrane

多粘菌素减缓大肠杆菌外膜中蛋白质和脂多糖的横向扩散。

Prakaash, Dheeraj; Khalid, Syma

Atomistic modeling of lysophospholipids from the Campylobacter jejuni lipidome

空肠弯曲菌脂质组中溶血磷脂的原子级建模

Brandner, Astrid F; Newman, Kahlan E; Essex, Jonathan W; Khalid, Syma

OmpA controls order in the outer membrane and shares the mechanical load

OmpA 控制外膜的有序性并分担机械负荷

Benn, Georgina; Borrelli, Carolina; Prakaash, Dheeraj; Johnson, Alex N T; Fideli, Vincent A; Starr, Tahj; Fitzmaurice, Dylan; Combs, Ashton N; Wühr, Martin; Rojas, Enrique R; Khalid, Syma; Hoogenboom, Bart W; Silhavy, Thomas J

Faster but Not Sweeter: A Model of Escherichia coli Re-level Lipopolysaccharide for Martini 3 and a Martini 2 Version with Accelerated Kinetics

速度更快但甜度不高:大肠杆菌脂多糖重排模型及其在 Martini 3 和 Martini 2 加速动力学版本中的应用

Brandner, Astrid F; Prakaash, Dheeraj; Blanco González, Alexandre; Waterhouse, Fergus; Khalid, Syma