The Physical Chemistry and Chemical Physics (PCCP) Section of the International Journal of Molecular Sciences in Its Publications: The First 300 Thematic Articles in the First 3 Years

The Physical Chemistry and Chemical Physics Section (PCCP Section) is one of the youngest among the sections of the International Journal of Molecular Sciences (IJMS)—the year 2021 will only mark three years since its inception [...]

TRANSDISCIPLINARY APPROACH IN FREE RADICAL THEORY OF AGING. CONTRIBUTION OF NIKOLAY M. EMANUEL AND HIS SCIENTIFIC SCHOOL TO GERONTOLOGY

Работа представляет собой обзор научных исследований влияния антиоксидантов-геропротекторов на старение экспериментальных животных и репликативное старение диплоидных клеток человека, выполненных в отделе кинетики химических и биологических процессов «ХИМБИО» Института химической физики АН СССР под руководством академика Николая Марковича Эмануэля в 1960- 1980- е гг. В работах Н.М. Эмануэля и сотрудников было установлено неизвестное ранее явление взаимодействия ингибиторов свободнорадикальных реакций в процессах окисления органических веществ, заключающееся в регенерации более эффективного ингибитора вследствие переноса атома водорода к его радикалу от молекулы менее эффективного ингибитора. Антиоксиданты поливалентны и могут влиять одновременно на многие процессы старения. Данные научной школы Н.М. Эмануэля по увеличению средней продолжительности жизни на 25,3 % и максимальной продолжительности мышей на 55,8 % под действием антиоксидантов, полученные в результате хорошо обоснованных экспериментальных и теоретических исследований, явились весомым аргументом в пользу свободнорадикальной теории старения. The work is aimed to review the results of scientific studies of the effect of antioxidants-geroprotectors on the aging of experimental animals and the replicative aging of human diploid cells, carried out in the Department of Kinetics of Chemical and Biological Processes «KHIMBIO» of the Institute of Chemical Physics of the USSR Academy of Sciences under the leadership of academician Nikolay Markovich Emanuel in the 1960-1980s after pioneer work by D. Harman. By N.M. Emanuel and colleagues, it was established a previously unknown phenomenon of radical interaction of inhibitors in the oxidation of organic substances, which consists in the regeneration of a more effective inhibitor due to the transfer of a hydrogen atom to its free radical from a molecule of a less effective inhibitor. Antioxidants are polyvalent and can simultaneously affect many stages of aging processes. Data from the N.M. Emanuel scientific school on the increase of the average lifespan of mice by 25,3 % and their maximum lifespan by 55,8 % using antioxidants, discovered at the Institute of Chemical Physics of the USSR Academy of Sciences as a result of well-founded experimental and theoretical studies, became a powerful argument in favor of the free radical theory of aging in 1970-ties. This was further promoted by approaches based on the theory of reliability, the damage theory, and as well as an approach based on oxidative activation of the Nrf2 signaling pathway, which maintains the «nucleophilic tone» of protective oxidoreductases.

Preface

It is with great pleasure that I introduce the proceedings of the 3rd International Conference on Advance Engineering and Technology (ICATECH 2021) is an international seminar organized by Institut Teknologi Adhi Tama Surabaya (ITATS). ITATS is private university located in Surabaya, East Java, Indonesia. The conference is held on October 2nd 2021. This seminar has the main purpose to bring researcher and scholar to share their knowledge and experience in Computational Science, Environmental and Earth science, Applied Science and Technology, Chemical physics and physical chemistry, Renewable Energy and Integration Electrical Science Material Physics, materials analysis, and characterization. The conference serves as an excellent opportunity to meet each other and to exchange ideas with theme of “Opportunities and Challenges for Research and Technology Enhancement in Post Covid-19 era”. List of Editor, Special Thanks To Our Keynote Speaker, Organizing Committee, Scientific Commiittee are available in this pdf.

DIVERSITY OF MOLLUSCA BIVALVIA ALONG THE BEACHES SAND OF KARANG MAS, MUARA GADING MAS, MARINGGAI REGENCY, EAST OF LAMPUNG

East Lampung Regency has a coastal area of East Lampung with 316 ha. One of the coastal tourist areas owned by East Lampung Regency is Shells Mas Beach. This beach has a fairly long coastline where there are a lot of bivalves, but the inventory of the types of bivalves on the beach.The purpose of the research is to analyze both the species diversities of bivalves and physical also chemical conditions of the waters. The research methodology used purposive sampling method analysis of species abundance data, diversity index, and index dominance. From the result of the bivalve diversities on the coast, bivalve the most common found are is Matra grandis,it is found out that there is no dominating bivalve amongst them due to below normal dominating rate that is 0,08-0,16 to be considered low level (00,00<C≤0,30); middle with diversity index 2,18–2,70 (2<H’≤3); high with index diversity 0,85–0,94 (E>0,6). The highest abundance value at station 1 is 4787.01 ind/m3 and the lowest species abundance value at station 3 is138.75 ind/m3. From the results of the chemical physics measurements, it shows that it still is in the range of sea water quality standards. The Bivalve diversity relationship shows a positive correlation to the parameters of salinity, grain size, and sediment TSS. Meanwhile, it shows negative correlation for parameters DO, pH and temperature.

The influence of refinement strategies on the wavefunctions derived from an experiment

The synergy between theory and experiment found in X-ray wavefunction refinement (XWR) makes it one of the most compelling techniques available for chemical physics. The foremost benefit of XWR – obtaining wavefunctions constrained to experimental data – is at the same time its Achilles heel, because of the dependence of the results on the quality of both empirical and theoretical data. The purpose of this work is to answer the following: What is the effect of the refinement strategy and manipulation of input data on the physical properties obtained from XWR? With that in mind, cutoffs based on data resolution and F/σ(F) ratios were applied for both steps of XWR, the Hirshfeld atom refinement (HAR) and the X-ray constrained wavefunction fitting (XCW), for four selected systems: sulfur dioxide, urea, carbamazepine and oxalic acid. The effects of changing the weighting scheme or the method to transform σ(F 2) to σ(F) were also analysed. The results show that while HAR always reaches the same result, XCW is extremely sensitive to crystallographic data manipulation. This is a result of the variability of the experimental uncertainties for different resolution shells, and of not having proper standard uncertainties. Therefore, the use of distinct constraints for each resolution interval in XCW is proposed to fix this instability.

From adaptive resolution to molecular dynamics of open systems

We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its basic principles and presenting its current numerical and theoretical developments. Examples of applications to systems of interest to soft matter, chemical physics, and condensed matter illustrate the method’s advantages and limitations in its practical use and thus settle the challenge for further future numerical and theoretical developments. Graphic abstract