Conformational distribution functions extracted from residual dipolar couplings: A hybrid model based on maximum entropy and molecular field theory
Conformational distribution functions extracted from residual dipolar couplings: A hybrid model based on maximum entropy and molecular field theory
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从残余偶极耦合中提取的构象分布函数：基于最大熵和分子场理论的混合模型
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发表时间：
2003
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通讯作者：
A. Maliniak
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作者：
Baltzar Stevensson;D. Sandström;A. Maliniak
本文介绍了一种分析剩余偶极耦合（RDC）的新方法。将该方法应用于4-正戊基-4 ′-氰基联苯在正相的构象分布函数的构建。的RDC计算从分子动力学（MD）模拟中产生的轨迹，基于一个现实的原子-原子相互作用势。计算机模拟是一个有吸引力的方法，调查的理论模型，部分有序系统，因为提供了答案：我们知道真正的取向顺序和分子结构。我们的新方法是基于两个模型，已经常用于解释偶极耦合液晶：添加剂的潜力（AP）模型和最大熵（ME）方法。这些模型遭受，但是，从严重的局限性：AP模型需要先验知识的扭转势的函数形式，而ME方法给出了最平坦的可能的分布，这导致I…
This paper describes a new approach for analysis of residual dipolar couplings (RDCs). The method, which focuses on construction of the conformational distribution function, is applied to 4-n-pentyl-4′-cyanobiphenyl in the nematic phase. The RDCs are calculated from a trajectory generated in a molecular dynamics (MD) simulation, based on a realistic atom–atom interaction potential. Computer simulation is an attractive method for investigating theoretical models for partially ordered systems since the answer is provided: we know the true orientational order and molecular structure. Our new approach is based on two models that have been frequently used for interpretations of dipolar couplings in liquid crystals: the additive potential (AP) model and the maximum entropy (ME) method. These models suffer, however, from serious limitations: the AP model requires a priori knowledge of the functional form of the torsional potential, whereas the ME approach gives the flattest possible distribution, which results i...