Results 101 to 110 of about 551,409 (217)

Molecular Modeling of Vasodilatory Activity: Unveiling Novel Candidates Through Density Functional Theory, QSAR, and Molecular Dynamics

Cardiovascular diseases (CVD) pose a significant global health challenge, requiring innovative therapeutic strategies. Vasodilators, which are central to vasodilation and blood pressure reduction, play a crucial role in cardiovascular treatment.
Adel Mendoza-Mendoza, Daniel Insuasty, Máryury Flores-Sumoza, José L. Paz, Guillermin Agüero-Chapin, Franklin Salazar, Sebastián A. Cuesta, José Ramón Mora, Yovani Marrero-Ponce, Anthony Bernal, Virginia Flores-Morales, Edgar A. Márquez, Domingo César Carrascal-Hernández, Juan Rodríguez-Macías   +13 more
core   +1 more source

Editorial: Molecular modeling in drug repurposing. [PDF]

Front Mol Biosci
Filipe HAL, Garcia-Fandiño R, Piñeiro Á, Fernandez-Lozano C.   +3 more
europepmc   +1 more source

Molecular Modeling of the Pathogenetic Mechanisms of Neuropsychiatric Disorders. [PDF]

Int J Mol Sci
Abdurazakov A, Abashkin DA, Semina EV, Chaika YA, Golimbet VE.   +4 more
europepmc   +1 more source

The (r)evolution of chemical space and molecular modeling: a time-resolved perspective. [PDF]

J Comput Aided Mol Des
Del Moral-Morales A, Feitosa FL, Andrade CH, Medina-Franco JL.   +3 more
europepmc   +1 more source

Integrating Molecular Modeling and Nanoemulsion Characterization for Ibuprofen. [PDF]

ACS Omega
Aguiar ASN, Afiune LAF, Silva VAM, Lopes-Martins RAB, Dias LD, S Filho AS, Fajemiroye JO, Borges LL, Napolitano HB.   +8 more
europepmc   +1 more source

GROMACS 3.0: a package for molecular simulation and trajectory analysis

, 2001
GROMACS 3.0 is the latest release of a versatile and very well optimized package for molecular simulation. Much effort has been devoted to achieving extremely high performance on both workstations and parallel computers.
Lindahl, E,, Hess, B, van der Spoel, D,
core  

A Comprehensive Molecular Modeling Study of Phenyltriazolinone Derivatives as Protoporphyrinogen Oxidase (PPO) Inhibitors. [PDF]

Chem Biodivers
de Faria AC, Mesquita APL, da Cunha EFF, Freitas MP.   +3 more
europepmc   +1 more source

Dihydroquercetin in Obesity and Prediabetes: Case Report and Insights from Molecular Modeling. [PDF]

Int J Mol Sci
Terekhov RP, Taldaev A, Svotin AA, Pankov DI, Sukhova EM, Manukov DA, Bergel K, Korochkina MD, Selivanova IA.   +8 more
europepmc   +1 more source

Oil Characterization, Molecular Modeling and Process Simulation in Petroleum Research and Industry, Opportunities, Challenges and Perspectives. [PDF]

Molecules
Vasilev S, Stratiev D, Shishkova I, Dinkov R, Yordanov D, Abdellatief TMM, Sotirov S, Sotirova E, Dimitrov A, Georgieva V, Pencheva T, Atanassov K, Nikolova R.   +12 more
europepmc   +1 more source

Characterization, activity, and computer modeling of a molecular inclusion complex containing rifaldazine

, 2013
Qunyou Tan,1,* Dan He,2,* Mingjun Wu,2,* Lin Yang,3 Yong Ren,4 Juan Liu,2 Jingqing Zhang,21Department of Thoracic Surgery, Institute of Surgery Research, Daping Hospital, Third Military Medical University, Chongqing, 2Medicine Engineering Research Center,
Wu M, Liu J, He D, Yang L, Zhang J, Ren Y, Tan Q   +6 more
core