| 查看: 262 | 回复: 1 | |||
| 当前主题已经存档。 | |||
daiqiguang荣誉版主 (知名作家)
|
[交流]
Major Advance In Crystal Structure Prediction
|
||
|
Major Advance In Crystal Structure Prediction ScienceDaily (Dec. 2, 2007) — Dr. Marcus Neumann of Avant-garde Materials Simulation (AMS) in Paris has achieved a major advance in the prediction of the crystal structures of small organic molecules as part of an international scientific event. He collaborated with researchers Drs. Frank Leusen and John Kendrick from the Institute of Pharmaceutical Innovation (IPI) at the University of Bradford, who applied AMS technology in the Blind Test in Crystal Structure Prediction, organised by the University of Cambridge and hosted by the Cambridge Crystallographic Data Centre (CCDC). The three researchers have met the challenge by correctly predicting the crystal structures of all four Blind Test compounds using computational methods without any experimental input. Crystal structures describe the periodically repeating arrangement of molecules in a material and determine many of a material’s properties, such as solubility, dissolution rate, hardness, colour and external shape. The ability to predict crystal structures could revolutionise the design of materials with novel properties. In particular, the pharmaceutical industry would benefit from reliable methods of crystal structure prediction because pharmaceutical molecules are prone to crystallise in more than one crystal structure (or polymorph), depending on the conditions under which the molecule is crystallised. The specific polymorph that goes into a formulation must be strictly controlled to ensure consistency of delivery to the patient. The team applied a new computer program, GRACE, recently developed by Avant-garde Materials Simulation, and predicted the crystal structures of all four test compounds correctly. Their results are a significant improvement over the outcome of previous Blind Tests. The other 14 participants in the event also achieved an improvement in the number of correctly predicted crystal structures, although no other participant correctly predicted all four crystal structures. Dr Marcus Neumann, author of computer program GRACE for crystal structure prediction and Director of AMS, said: “Obviously we are delighted with these results but there is still plenty of room for improvements. Over the next few years the range of applicability will gradually extend towards more and more complex compounds such as highly flexible molecules, solvates and salts.” Many approaches to the problem have been developed and these have been evaluated over the years in the Blind Tests. The research groups who had been developing methods for predicting crystal structures in the latest test were challenged to predict four recently determined crystal structures given only the chemical diagram of the molecules and conditions of crystallisation, with three predictions allowed per crystal. The results of previous blind tests, in 1999, 2001 and 2004, demonstrated that the crystal structures of small organic molecules are hard to predict. The rates of success were low and no one method was consistently successful over the range of types of molecules studied. Dr Graeme Day of the University of Cambridge, who co-ordinated this year’s challenge, said: “The results of this year’s test reflect significant development over the past few years. Things looked much less encouraging last time we held a blind test, but crystal structure prediction can now be seen as a real tool to be used alongside experimental studies, when designing new materials or developing a pharmaceutical molecule.” Dr John Kendrick, Senior Researcher at the Institute of Pharmaceutical Innovation at the University of Bradford, said: “Having proven that the crystal structures of small organic compounds can be predicted reliably, we now face the challenge of predicting the relative stability of polymorphs as a function of crystallisation conditions to really capture the effect of temperature and solvent.” Adapted from materials provided by University of Bradford. |
回复此楼» 猜你喜欢
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
无机化学论文润色/翻译怎么收费?
已经有281人回复
-
理论计算合作
已经有0人回复
-
求高校合作
已经有1人回复
-
27级无机化学申博自荐
已经有2人回复
-
Chemdraw免费软件
已经有0人回复
-
单晶结构解析，各类疑难晶体数据处理和答疑
已经有38人回复
-
这个水相反应有没有催化剂促进发生
已经有4人回复
-
Mn Me3TACN
已经有5人回复
yalefield
金虫 (文坛精英)
老汉一枚
- CMEI: 2
- 应助: 129 (高中生)
- 贵宾: 0.17
- 金币: 21238.9
- 散金: 3440
- 红花: 66
- 帖子: 12101
- 在线: 759.1小时
- 虫号: 96063
- 注册: 2005-10-07
- 专业: 高等教育学
- 管辖: 计算模拟
|
I've run a little while around their web site but found nothing but just a contact e-mail information. http://www.avmatsim.eu/ info@avmatsim.eu They do have some publications and presentations. However, I cannot find any information on how to get GRACE. |
2楼2007-12-03 10:11:04
