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

Insights into the Electronic and Structural Properties of Cellulose and Amylose: A Comparative Force Field Study

纤维素和直链淀粉电子和结构性质的深入研究:力场比较研究

Mohammadi, Esmat; Lemkul, Justin A

Robustness in biomolecular simulations: Addressing challenges in data generation, analysis, and curation

生物分子模拟的稳健性:应对数据生成、分析和管理方面的挑战

Brown, Anne M; Lemkul, Justin A

Weighted Ensemble Simulations With the Drude Polarizable Model

利用德鲁德极化模型进行加权系综模拟

Polêto, Marcelo D; da Silva, Gabriel Monteiro; Rubenstein, Brenda M; Lemkul, Justin A

The pH-Dependent Specificity of Cathepsin S and Its Implications for Inflammatory Communications and Disease

组织蛋白酶S的pH依赖性特异性及其对炎症通讯和疾病的影响

DeHority, Riley; Gil Pineda, Laura I; Cochran, Kari; Chen, Bentley; Bratek, Daniel; Helm, Richard F; Lemkul, Justin A; Zhang, Chenming

Drude SILCS-Nucleic: Harnessing Explicit Electronic Polarization in Targeting RNA and DNA for Drug Design

Drude SILCS-Nucleic:利用显式电子极化靶向RNA和DNA进行药物设计

Michel, Haley M; Brown, Anne M; MacKerell, Alexander D Jr; Lemkul, Justin A

Base pair dynamics, electrostatics, and thermodynamics at the LTR-III quadruplex:duplex junction

LTR-III四链体/双链体连接处的碱基对动力学、静电学和热力学

Michel, Haley M; Lemkul, Justin A

Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F(430) Modifications

辅酶F(430)修饰影响甲基辅酶M还原酶活性位点的结构动力学

Polêto, Marcelo D; Allen, Kylie D; Lemkul, Justin A

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

CHARMM 45周年:可访问性、功能性和速度方面的提升

Hwang, Wonmuk; Austin, Steven L; Blondel, Arnaud; Boittier, Eric D; Boresch, Stefan; Buck, Matthias; Buckner, Joshua; Caflisch, Amedeo; Chang, Hao-Ting; Cheng, Xi; Choi, Yeol Kyo; Chu, Jhih-Wei; Crowley, Michael F; Cui, Qiang; Damjanovic, Ana; Deng, Yuqing; Devereux, Mike; Ding, Xinqiang; Feig, Michael F; Gao, Jiali; Glowacki, David R; Gonzales, James E 2nd; Hamaneh, Mehdi Bagerhi; Harder, Edward D; Hayes, Ryan L; Huang, Jing; Huang, Yandong; Hudson, Phillip S; Im, Wonpil; Islam, Shahidul M; Jiang, Wei; Jones, Michael R; Käser, Silvan; Kearns, Fiona L; Kern, Nathan R; Klauda, Jeffery B; Lazaridis, Themis; Lee, Jinhyuk; Lemkul, Justin A; Liu, Xiaorong; Luo, Yun; MacKerell, Alexander D Jr; Major, Dan T; Meuwly, Markus; Nam, Kwangho; Nilsson, Lennart; Ovchinnikov, Victor; Paci, Emanuele; Park, Soohyung; Pastor, Richard W; Pittman, Amanda R; Post, Carol Beth; Prasad, Samarjeet; Pu, Jingzhi; Qi, Yifei; Rathinavelan, Thenmalarchelvi; Roe, Daniel R; Roux, Benoit; Rowley, Christopher N; Shen, Jana; Simmonett, Andrew C; Sodt, Alexander J; Töpfer, Kai; Upadhyay, Meenu; van der Vaart, Arjan; Vazquez-Salazar, Luis Itza; Venable, Richard M; Warrensford, Luke C; Woodcock, H Lee; Wu, Yujin; Brooks, Charles L 3rd; Brooks, Bernard R; Karplus, Martin

Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β-peptide

焦谷氨酰化作用调节淀粉样β肽的电子性质和构象集合。

Davidson, Darcy S; Lemkul, Justin A

Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes

构象采样和固有电场的差异驱动端粒和TERRA G-四链体中的离子结合

Polêto, Marcelo D; Lemkul, Justin A