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

Large-scale protein conformational transitions revealed by weighted ensemble simulations and EPR

加权系综模拟和电子顺磁共振揭示了大规模蛋白质构象转变。

Palit, Shramana; Yang, Darian T; Bogetti, Xiaowei; Bogetti, Anthony T; Wood, Olivia; Saxena, Sunil; Chong, Lillian T

Accurate identification and mechanistic evaluation of pathogenic missense variants with Rhapsody-2

利用 Rhapsody-2 对致病性错义变异进行准确鉴定和机制评估

Banerjee, Anupam; Bogetti, Anthony T; Bahar, Ivet

Unsupervised Learning of Progress Coordinates during Weighted Ensemble Simulations: Application to NTL9 Protein Folding

加权集成模拟中进度坐标的无监督学习:以NTL9蛋白质折叠为例

Leung, Jeremy M G; Frazee, Nicolas C; Brace, Alexander; Bogetti, Anthony T; Ramanathan, Arvind; Chong, Lillian T

InSty: A ProDy Module for Evaluating Protein Interactions and Stability

InSty:用于评估蛋白质相互作用和稳定性的ProDy模块

Mikulska-Ruminska, Karolina; Krieger, James M; Banerjee, Anupam; Cao, Xin; Wu, Gary; Bogetti, Anthony T; Zhang, Feng; Simmerling, Carlos; Coutsias, Evangelos A; Bahar, Ivet

Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations

从配体解离应力测试中汲取的加权系综模拟经验教训

Bogetti, Anthony T; Yang, Darian T; Piston, Hannah E; LeBard, David N; Chong, Lillian T

Accurate Identification and Mechanistic Evaluation of Pathogenic Missense Variants with Rhapsody-2

利用 Rhapsody-2 精确鉴定和机制评估致病性错义变异

Banerjee, Anupam; Bogetti, Anthony; Bahar, Ivet

WatFinder: a ProDy tool for protein-water interactions

WatFinder:一款用于蛋白质-水相互作用的ProDy工具

Krieger, James M; Doljanin, Frane; Bogetti, Anthony T; Zhang, Feng; Manivarma, Thiliban; Bahar, Ivet; Mikulska-Ruminska, Karolina

Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by Electron Paramagnetic Resonance spectroscopy and simulation

利用电子顺磁共振波谱和模拟技术在原子水平上直接观察解毒酶的负协同性

Bogetti, Xiaowei; Bogetti, Anthony; Casto, Joshua; Rule, Gordon; Chong, Lillian; Saxena, Sunil

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol

#COVIDisAirborne:利用人工智能技术对呼吸道气溶胶中的 SARS-CoV-2 进行多尺度计算显微镜成像

Dommer, Abigail; Casalino, Lorenzo; Kearns, Fiona; Rosenfeld, Mia; Wauer, Nicholas; Ahn, Surl-Hee; Russo, John; Oliveira, Sofia; Morris, Clare; Bogetti, Anthony; Trifan, Anda; Brace, Alexander; Sztain, Terra; Clyde, Austin; Ma, Heng; Chennubhotla, Chakra; Lee, Hyungro; Turilli, Matteo; Khalid, Syma; Tamayo-Mendoza, Teresa; Welborn, Matthew; Christensen, Anders; Smith, Daniel Ga; Qiao, Zhuoran; Sirumalla, Sai K; O'Connor, Michael; Manby, Frederick; Anandkumar, Anima; Hardy, David; Phillips, James; Stern, Abraham; Romero, Josh; Clark, David; Dorrell, Mitchell; Maiden, Tom; Huang, Lei; McCalpin, John; Woods, Christopher; Gray, Alan; Williams, Matt; Barker, Bryan; Rajapaksha, Harinda; Pitts, Richard; Gibbs, Tom; Stone, John; Zuckerman, Daniel M; Mulholland, Adrian J; Miller, Thomas 3rd; Jha, Shantenu; Ramanathan, Arvind; Chong, Lillian; Amaro, Rommie E

WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications

WESTPA 2.0:用于加权集合模拟和长期应用分析的高性能升级

Russo, John D; Zhang, She; Leung, Jeremy M G; Bogetti, Anthony T; Thompson, Jeff P; DeGrave, Alex J; Torrillo, Paul A; Pratt, A J; Wong, Kim F; Xia, Junchao; Copperman, Jeremy; Adelman, Joshua L; Zwier, Matthew C; LeBard, David N; Zuckerman, Daniel M; Chong, Lillian T