We have examined the performance of semiempirical quantum mechanical methods in solving the problem of accurately predicting protein-ligand binding energies and geometries. Firstly, AM1 and PM3 geometries and binding enthalpies between small molecules that simulate typical ligand-protein interactions were compared with high level quantum mechanical techniques that include electronic correlation...

زمینه و هدف: microRNA (miRNA) دستة جدیدی از شاخص‌های زیستی‌اند که در سطح سلولی مسیرهای پیام‌رسانی تغییرات ساختاری عملکردی قلبی درگیرند. همچنین تمرینات تناوبی شدید (HIIT) شامل وهله‌های فعالیت ورزشی نسبتاً با مدت زمان کوتاه است دوره‌های بازیافت فعال یا غیرفعال یکدیگر جدا شده‌اند، می‌تواند سبب بهبود آمادگی قلبی-تنفسی متغیرهای فیزیولوژیک متناظر آن افراد سالم شود. ازاین‌رو پژوهش حاضر نظر دارد اثر هشت...

Among cardiovascular diseases, acute myocardial infarction stands out as the leading threat to human life, especially for men in the developed countries, where the morbidity and mortality attributable to this and other cardiovascular diseases is known reasonably well (1-3). This knowledge has enabled researchers to study other epidemiologic aspects of ischemic heart diseaseincluding those relat...

The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

As a commonly used structure-based approach for virtual screening, molecular design and lead optimization, molecular docking can search the preferred orientation and conformation of a ligand for its optimal binding to a receptor or enzyme active site. In doing so, selecting an appropriate method to calculate the electrostatic potentials is critical. In the current report, nine different semi-em...

BACKGROUND The toxicity of alcohols is one of the major roadblocks of biological fermentation for biofuels production. Methylobacterium extorquens AM1, a facultative methylotrophic α-proteobacterium, has been engineered to generate 1-butanol from cheap carbon feedstocks through a synthetic metabolic pathway. However, M. extorquens AM1 is vulnerable to solvent stress, which impedes further devel...

Aerobic gram-negative methylotrophs oxidize methanol to formaldehyde by using a methanol dehydrogenase that has pyrroloquinoline quinone (PQQ) as a prosthetic group. Seventy-two mutants which are unable to grow on methanol unless the growth medium is supplemented with PQQ have been isolated in the facultative methanol utilizer Methylobacterium extorquens AM1. In addition, 12 previously isolated...