GPU accelerated Quantum Virtual ScreeningApplication for natural inhibitors of New Dehli Metalloprot

来源 :第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) | 被引量 : 0次 | 上传用户:cznay
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Quantum mechanical approaches for the massive computation on large biological system such as virtual screening in drug design and development have presented a challenge for many years.
其他文献
  In an effort to develop a practical method for the synthesis of optically pure 2,2,2-trifluoro-1-phenylethanol,we found that the carbonyl reductase(SSCR)fro
  SIRT2,which is a NAD+(nicotinamide adenine dinucleotide)dependent deacetylase,has been demonstrated to play an important role in the occurrence and developm
会议
The high morbidity and mortality of cancer make it one of the leading causes of global death,thus it is an urgent need to develop effective drugs for cancer the
会议
  N-acetyl glutamate kinase(NAGK)is a key enzyme in the synthesis of L-arginine,and L-arginine-sensitive NAGK typically has hexameric architecture.Defining th
Based on the structural features of fluometuron,an immunizing hapten was synthesized and conjugated to bovine serum albumin as an immunogen to prepare a polyclo
会议
  β-Mannanase has been widely used in industries such as food and feed processing and thus has been a target enzyme for biotechnological development.In this
  The resistance of feed enzymes against proteases is crucial in livestock farming.In this study,the trypsin resistance of aflatoxin-detoxifizyme(ADTZ)is impr
  BmP02,a peptide with 28 residues from the Chinese scorpion ButhusmartensiKarsch,hasbeen reported to inhibit the transient outward potassium currents(Ito??)i
  There is increasing evidence of activities of chlorinated by-products of bisphenol A(BPA)on retinoic acid system.Their agonistic and antagonistic activities
  The potassium channel Kv 1.3 plays a vital part in the activation of T lymphocytes and is an attractive pharmacological target for autoimmune diseases.BmP02
会议