Research On Chemistry Collaboration Environment And Its Implementation In E-Science Of Computational Chemistry

e-Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it, which will provide a scientific research environment for scientists, change the research methods, and even impact the development of several research fields.An extremely .important aspect of e-Science is the cooperation between scientists. It includes not only how scientists effectively utilize the computing resources, information resources and apparatus or equipments, but also how research teams in different area instantly and effectively communicate with each other to solve a scientific problem by collaboration.The primary work of this dissertation is to describe a means to address the difficulty of promoting close and effective collaboration between scientists specialized in chemoinformatics study. Namely we presents ChemIM, an Instant Messaging Software for chemists, which not only features the often-used function, owned by mainstream Instant Messaging Software like QQ and MSN, such as sending message, transfering file, etc., but also can meet the specific requirement of chemists when they are communicating instantly. ChemIM can transfer and display the chemical molecular formula, protein sequence, spectrogram and other complicated chemical objects which have 2D and 3D structure. Further more, it provides a visual environment to edit 2D structural chemical objects.The paper demonstrates the API provided by several Open-source Development Kit, such as, CDK, Jmol and JChemPaint, and discusses how to handle and parse chemical objects in detail. The architecture of Jabber system and its basic protocol—XMPP , as well as the extension mechanism of XMPP are all lucubrated. By implementing and extending the XMPP protocol, the special demand of the chemists is meeted when they communicate instantly.