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

Report on the sixth blind test of organic crystal structure prediction methods

第六次有机晶体结构预测方法盲测报告

Reilly, Anthony M; Cooper, Richard I; Adjiman, Claire S; Bhattacharya, Saswata; Boese, A Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J; Bylsma, Rita; Campbell, Josh E; Car, Roberto; Case, David H; Chadha, Renu; Cole, Jason C; Cosburn, Katherine; Cuppen, Herma M; Curtis, Farren; Day, Graeme M; DiStasio, Robert A Jr; Dzyabchenko, Alexander; van Eijck, Bouke P; Elking, Dennis M; van den Ende, Joost A; Facelli, Julio C; Ferraro, Marta B; Fusti-Molnar, Laszlo; Gatsiou, Christina Anna; Gee, Thomas S; de Gelder, René; Ghiringhelli, Luca M; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W M; Hoja, Johannes; Hylton, Rebecca K; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T; Kendrick, John; de Klerk, Niek J J; Ko, Hsin Yu; Kuleshova, Liudmila N; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J J; Lund, Albert M; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E; McCabe, Patrick; McMahon, David P; Meekes, Hugo; Metz, Michael P; Misquitta, Alston J; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J; Neumann, Marcus A; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R; Orendt, Anita M; Pagola, Gabriel I; Pantelides, Constantinos C; Pickard, Chris J; Podeszwa, Rafal; Price, Louise S; Price, Sarah L; Pulido, Angeles; Read, Murray G; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P; Singh, Pawanpreet; Sugden, Isaac J; Szalewicz, Krzysztof; Taylor, Christopher R; Tkatchenko, Alexandre; Tuckerman, Mark E; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E; de Wijs, Gilles A; Yang, Jack; Zhu, Qiang; Groom, Colin R

Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine

基于第一性原理的晶体结构预测:甘氨酸的晶体结构

Lund, Albert M; Pagola, Gabriel I; Orendt, Anita M; Ferraro, Marta B; Facelli, Julio C

Computational studies of electronic circular dichroism spectra predict absolute configuration assignments for the guanine oxidation product 5-carboxamido-5-formamido-2-iminohydantoin

电子圆二色性光谱的计算研究预测了鸟嘌呤氧化产物5-羧酰胺基-5-甲酰胺基-2-亚氨基乙内酰脲的绝对构型。

Fleming, Aaron M; Alshykhly, Omar; Orendt, Anita M; Burrows, Cynthia J

Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle

量子力学推导的与AMBER兼容的细胞色素P450催化循环各种状态的血红素参数

Shahrokh, Kiumars; Orendt, Anita; Yost, Garold S; Cheatham, Thomas E 3rd

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field

利用标准力场和并行遗传算法预测柔性分子的晶体结构

Kim, Seonah; Orendt, Anita M; Ferraro, Marta B; Facelli, Julio C

Self-assembly of a triangle-shaped, hexaplatinum-incorporated, supramolecular amphiphile in solution and at interfaces

溶液中和界面处三角形六铂掺杂超分子两亲物的自组装

Maran, Umamageswaran; Britt, David; Fox, Christopher B; Harris, Joel M; Orendt, Anita M; Conley, Hiram; Davis, Robert; Hlady, Vladamir; Stang, Peter J

Giant micelles of organoplatinum(II) gemini amphiphiles

有机铂(II)双子两亲分子的巨型胶束

Maran, Umamageswaran; Conley, Hiram; Frank, Markus; Arif, Atta M; Orendt, Anita M; Britt, David; Hlady, Vladimir; Davis, Robert; Stang, Peter J