Thirteen tubulin protofilaments, made of αβ-tubulin heterodimers, interact laterally to produce cytoskeletal microtubules. Microtubules exhibit the striking property dynamic instability, manifested in their intermittent growth and shrinkage at both ends. This behavior is key many cellular processes, such as cell division, migration, maintenance shape, etc. Although assembly disassembly microtubules known be linked hydrolysis a guanosine triphosphate molecule pocket β-tubulin, detailed...

Photodynamic inactivation of pathogenic microorganisms can be successfully used to eradicate pathogens in localized lesions, infected liquid media, and on various surfaces. This technique utilizes the photosensitizer (PS), light, molecular oxygen produce reactive species that kill pathogens. Here, we PS, water soluble octakis(cholinyl)zinc phthalocyanine (Zn-PcChol8+), inactivate an initial 4.75–5.00 IgTCID50/mL titer SARS-CoV-2, thereby preventing viral infection when tested Vero E6 cell...

Many microtubule-associated proteins (MAPs) function under mechanical loads. Among them, motor and passive couplers link microtubules with other cytoskeletal filaments, membranous structures diverse scaffolds to enable cell shape changes, locomotion important processes. A key kinetochore complex, NDC80, transmits forces from microtubule disassembly chromosome motion during division. Recently, this complex has been shown detach more easily when pulled toward the minus-end of than in plus-end...

Cancer treatment remains a pressing challenge, with paclitaxel playing pivotal role in chemotherapy by disrupting mitotic spindle dynamics through microtubule stabilization. However, the molecular details of interaction β-tubulin, its target, remain elusive, impeding efforts to overcome drug resistance and optimize efficacy. Here, we employ extensive simulations probe binding modes within tubulin protofilaments. Our reveal spectrum poses, correlated conformational changes neighboring...

Phthalocyanines are aromatic macrocyclic compounds, which structurally related to porphyrins. In clinical practice, phthalocyanines used in fluorescence imaging and photodynamic therapy of cancer noncancer lesions. Certain forms the substituted polycationic metallophthalocyanines have been previously shown be active inactivation both Gram-negative Gram-positive bacteria; one them is zinc octakis(cholinyl)phthalocyanine (ZnPcChol8+). However, molecular details how these compounds translocate...

Antiseptics are an essential line of defense against bacterial and viral infections in modern medical practice. Many them supposed to act on microbial membranes. However, the detailed mechanisms their action still elusive. Here, we utilized coarse-grained molecular dynamics simulations investigate interactions different types cationic antiseptics (CAs) with a model membrane. The revealed qualitatively distinct patterns dynamic structural alterations membrane induced by although none caused...

Mechanisms of the complex formation between plastocyanin and cytochrome f in higher plants ( Spinacia oleracea Brassica rapa ), green microalgae Chlamydomonas reinhardtii two species cyanobacteria Phormidium laminosum Nostoc sp.) were investigated using combined Brownian molecular dynamics simulations hierarchical cluster analysis. In algae, electrostatic interactions force molecule close to heme . subsequent rotation around point contact vicinity , copper (Cu) atom approaches forming a...

Abstract The inhibitory effects of cadmium (CdSO 4 ) on the primary photosynthetic processes were studied in vivo Pisum sativum by using Multi‐function Plant Efficiency Analyser (M‐PEA‐2). Photosynthetic parameters related to photosystem (PS) II, PS I and intersystem electron carriers calculated from light‐induced kinetics prompt chlorophyll a fluorescence (OJIP transient), delayed (DF), 820 nm modulated reflection (MR). Low‐dose exposure (20 μ m CdSO for 48 h) reduced probability transfer...

Most biological functions, including photosynthetic activity, are mediated by protein interactions. The proteins plastocyanin and cytochrome f reaction partners in a electron transport chain. We designed 3D computer simulation model of diffusion interaction spinach turnip solution. It is the first step simulating transfer from to photosystem 1 lumen thylakoid. multiparticle it can describe several hundreds proteins. In our interacting represented as rigid bodies with spatial fixed charges....

A model of electron transport from cytochrome f to photosystem I mediated by plastocyanin was designed on the basis multiparticle Brownian dynamics method. The combines events which occur over a wide time range, including protein diffusion along thylakoid membrane, long-distance interactions between proteins, formation multiprotein complex, transfer within complex and dissociation. Results modeling were compared with experimental kinetics measured in chloroplast thylakoids. Computer...

Electrostatics is an important part of virus life. Understanding the detailed distribution charges over surface a to predict its interactions with host cells, antibodies, drugs, and different materials. Using coarse-grained model entire viral envelope developed by D. Korkin S.-J. Marrink's scientific groups, we created electrostatic map external SARS-CoV-2 found highly heterogeneous potential field envelope. Numerous negative patches originate mainly from negatively charged lipid domains in...

Ferredoxin reduced by Photosystem I in light serves as an electron donor for the reduction of NADP+ to NADPH, and this reaction is catalyzed enzyme ferredoxin:NADP+-reductase (FNR). Kinetics mechanisms have been extensively studied experimentally site-specific mutagenesis, laser flash photolysis stopped-flow methods. We applied a method multiparticle computer simulation study effects electrostatic interactions upon rate Fd–FNR complex formation. Using model we calculated constants formation...

Ferredoxin (Fd) protein transfers electrons from photosystem I (PSI) to ferredoxin:NADP+-reductase (FNR) in the photosynthetic electron transport chain, as well other metabolic pathways. In some organisms including cyanobacteria and green unicellular algae under anaerobic conditions Fd not only FNR but also hydrogenase-an enzyme which catalyzes reduction of atomic hydrogen H2. One questions posed by this competitive relationship between proteins is characteristics thylakoid stroma media...

Белок-белковые взаимодействия являются основой большинства биологических процессов. Компьютерное моделирование динамики связывания белков дает важную информацию для понимания механизмов их функционирования. Разработана компьютерная программа ProKSim (Protein Kinetics Simulator), предназначенная моделирования макромолекул методом многочастичной броуновской с учетом дальнодействующих электростатических взаимодействий. Проведено исследование диффузионно-столкновительных комплексов трех пар...

The paper is devoted to the method of computer simulation protein interactions taking part in photosynthetic electron transport reactions. Using this we have studied kinetic characteristics protein-protein complex formation for four pairs proteins involved photosynthesis at a variety ionic strength values. Computer simulations describe non-monotonic dependences rates on as result long-range electrostatic interactions. Calculations confirm that decrease association second order rate constant...