Method and system for simulating limiting potential by pharmacokinetics

• Main Authors: HUANG BINGYAO, LIU YONGHONG, XIE PEITAO, XIE YAYU, GAO CHENGHAI, LIU KAI, YANG LANTIAN
• Format: Patent
• Language: Chinese; English
• Published: 16.04.2021
• Subjects: INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

The invention relates to the technical field of drug design, and especially relates to a method and a system for simulating the limiting potential by pharmacokinetics. The method comprises the following steps: obtaining a molecular dynamics track through conventional dynamics simulation calculation: setting a sampling balance area, and reading the sampling balance area, wherein the tracks of all atoms in the molecules change along with time and positions; calculating the average value of the position coordinates of the atoms in the molecule along with time change, and sorting the atoms from small to large according to the average value; according to a preset creation amount, creating a reference atom list according to the creation amount; and obtaining reference atoms in the reference atom list, and calculating the simple harmonic vibration constants of the bond length, the bond included angle and the dihedral angle of the reference atoms according to the serial numbers of the reference atoms to obtain the li