Molecular modeling : from system setup to challenging applications

• Main Author: Deng, Chunhui
• Other Authors: Lee Soo Ying
• Format: Final Year Project
• Language: English
• Published: 2010
• Subjects: DRNTU::Science::Chemistry::Physical chemistry::Molecular structure and bonding
• Online Access: http://hdl.handle.net/10356/20861
• Institution: Nanyang Technological University

Computational science has become indispensable and a growing area of scientific research. Molecular modeling is an important and successful application of computational science in chemistry. Despite its significance and potential, molecular modeling is, however, seldom appreciated or utilized by a large proportion of chemistry students and researchers as a ROUTINE TOOL to assist their study and research. In this report, we identify the barriers that hinder the wider use of molecular modeling, and provide a possible strategy to eliminate those barriers, so as to increase the role of molecular modeling and empower everyone working in chemistry with the ability to make full use of and benefit from the advancing computational technology. A web based solution for overall technical simplification and a thoroughly integrated curriculum design with a large span over both time and courses were recommended to promote molecular modeling. It is suggested that promotion of molecular modeling should start from the very beginning to change people’s mind about it. Much effort is still needed to improve the user experience of it, and the education in it.