https://www.selleckchem.com/products/bi-3812.html The formation of the Hg-N3(T) bond between the 1-methylthymine (T) molecule and the hydrated Hg2+ cation was explored with the combined quantum mechanics/molecular mechanics (QM/MM) method including Free Energy Perturbation corrections. The thermodynamic properties were determined in the whole pH range, when these systems were explicitly investigated and considered as the QM part (1) T + [Hg(H2 O)6 ]2+ , (2) T + [Hg(H2 O)5 (OH)]+ , (3) T + Hg(H2 O)4 (OH)2 , and (4) N3-deprotonated T + Hg(H2 O)4 (OH)2 . The MM part contained only solvent molecules and counterions. As a result, the dependence of Gibbs-Alberty reaction free energy on pH was obtained along the reaction coordinate. We found that an endoergic reaction in acidic condition up to pH  less then  4-5 becomes exoergic for a higher pH corresponding to neutral and basic solutions. The migration of the Hg2+ cation between N3 and O4/2 positions in dependence on pH is discussed as well. For the verification, DFT calculations of stationary points were performed confirming the qualitative trends of QM/MM MD simulations and NMR parameters were determined for them. © 2020 Wiley Periodicals, Inc.Acne scars are the ultimate outcome of acne vulgaris, a prevalent skin disorder affecting the pilo-sebaceous unit. Laser resurfacing has been demonstrated to be an efficient therapy option for acne scars. Hence, we adopted this concept and conducted a study to evaluate the safety and efficacy of low-energy double-pass 1450-nm diode laser on acne scars. This study was conducted on 48 patients with acne scars, treated at 4-week interval with low-energy double-pass 1450-nm diode laser. Patients were evaluated clinically and with photographs, at day 0, first month and third month post the final treatment and during follow-up visit. Five treatment sessions were completed by all patients. Approximately, 79.2% of patients showed around 30% improvement. At the end of third month follow-up