Results 161 to 170 of about 6,542,741 (296)

Molecular docking analysis of subtilisin-like alkaline serine protease (SLASP) and laccase with natural biopolymers

Open Chemistry
Narayanaswamy Radhakrishnan, Prabhakaran Vasantha-Srinivasan, Al-Otibi Fatimah Oleyan, Alharbi Raedah Ibrahim, Ibrahim Kalibulla Syed   +4 more
doaj   +1 more source

Discovery of Novel Inhibitors of <i>Aspergillus fumigatus</i> DHODH via Virtual Screening, MD Simulation, and In Vitro Activity Assay. [PDF]

Molecules
Li K, Xia W, Zhang JZH.
europepmc   +1 more source

Tin‐Oxo Nanocluster Extreme UV Photoresists Equipped with Chemical Features for Atmospheric Stability and High EUV Sensitivity

Advanced Functional Materials, EarlyView.
Fluoroalkyl‐functionalized tin–oxo nanoclusters (N‐TOC6) enable robust pattern formation through ligand crosslinking under EUV exposure without thermal processing. Sn–F coordination mitigates the Lewis acidity of Sn centers, suppressing reactions with airborne molecules and improving post‐exposure pattern stability.
Yejin Ku, Gayoung Kim, Minseung Kim, Hyungju Ahn, Jin‐Kyun Lee, Jiho Kim, Byeong‐Gyu Park, Dohyun Moon, Sangsul Lee, Seohyeon Lee, Yu Ha Jang, Byung Jun Jung, Hyunseok Kim, Changhyeon Lee, Su‐Mi Hur, Ji Young Park, Chawon Koh, Tsunehiro Nishi, Hyun‐Woo Kim   +18 more
wiley   +1 more source

Synthesis, molecular docking, pharmacological evaluation, MD simulation, and DFT calculations of quinazolin-12-one derivatives as PDK1 inhibitors. [PDF]

Nanoscale Adv
Sadeghian Z, Bayat M, Gheidari D.
europepmc   +1 more source

Modulating Interfacial Potential Gradients in Metal−Carbon Catalysts via Phase‐Engineering for Lithium–Sulfur Batteries

Advanced Functional Materials, EarlyView.
It is elucidated that phase engineering of cobalt modulates the interfacial potential gradients of cobalt–carbon electrocatalysts, enhancing the intrinsic electrocatalytic performance. Modulating the dominant crystalline phase of cobalt from a hexagonal close‐packed to a face‐centered cubic enriches the electron density of carbon shells, thereby ...
Ji‐Oh Kim, Hengquan Guo, Seonghee Kim, Jae Bin Park, Seongwook Chae, Taekyun Kwon, Seungjo Hong, Byeong Jin Kim, Guadalupe Arturo De la Garza Gonzalez, Minjoon Park, Jae Ho Kim, Oi Lun Li, Seung Geol Lee, Jin Hong Lee   +13 more
wiley   +1 more source

Split Membrane: A New Model to Accelerate All-Atom MD Simulation of Phospholipid Bilayers. [PDF]

J Chem Inf Model
Hazrati MK, Sukeník L, Vácha R.
europepmc   +1 more source

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

Advanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa. [PDF]

Sci Rep
Alanazi A, Younas S, Khan MU, Saleem H, Alruwaili M, Abdalla AE, Mazhari BBZ, Abosalif K, Ejaz H.   +8 more
europepmc   +1 more source

Magnetic Force Microscopy Signatures of Higher‐Order Skyrmions and Antiskyrmions

Advanced Functional Materials, EarlyView.
Magnetic force microscopy operated under vacuum conditions enables the qualitative identification of higher‐order skyrmions and antiskyrmions in Co/Ni multilayers at room temperature. Distinct stray‐field contrast signatures arise from vertical Bloch lines and complex domain‐wall configurations.
Sabri Koraltan, Joe Sunny, Tamer Karaman, Reshma Peremadathil‐Pradeep, Emily Darwin, Felix Büttner, Dieter Suess, Hans Josef Hug, Manfred Albrecht   +8 more
wiley   +1 more source

Repurposing terfenadine and domperidone for inhibition of apoptotic gene association in colorectal cancer: A system pharmacology approach integrated with molecular docking, MD simulations, and post-MD simulation analysis. [PDF]

Bioinform Biol Insights
C P, S H, Kurmi SPC, Patra BR, Esther VA, Yadav CK, Biradar MS, Thapa S.   +7 more
europepmc   +1 more source