Cargando…

Extracting Atomic Contributions to Binding Free Energy using Molecular Dynamics Simulations with Mixed Solvents (MDmix)

BACKGROUND: Mixed solvents MD (MDmix) simulations have proved to be a useful and increasingly accepted technique with several applications in structure-based drug discovery. One of the assumptions behind the methodology is the transferability of free energy values from the simulated cosolvent molecu...

Descripción completa

Detalles Bibliográficos
Autores principales:	Alvarez-Garcia, Daniel, Schmidtke, Peter, Cubero, Elena, Barril, Xavier
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Bentham Science Publishers 2022
Materias:	Drug Design and Discovery
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906626/ https://www.ncbi.nlm.nih.gov/pubmed/34951392 http://dx.doi.org/10.2174/1570163819666211223162829

Ejemplares similares

Event Monitoring and Evaluation by Community Pharmacists in Japan: A Pilot Study on Fenofibrate and Pemafibrate
por: Takahashi, Masao, et al.
Publicado: (2022)

Key Targets and Molecular Mechanisms of Active Volatile Components of Rabdosia rubescens in Gastric Cancer Cells
por: Hu, Yanhui, et al.
Publicado: (2022)

Drug-induced Sudden Death: A Scoping Review
por: Amaro-Hosey, Kristopher, et al.
Publicado: (2023)

Lack of Evidence for Blood Pressure Effects of Caffeine Added to Ibuprofen
por: Lampert, Anette, et al.
Publicado: (2023)

Analysis of Intoxication, Rehospitalization, and One-year Survival of Heart Failure Patients Receiving Digoxin at Harapan Kita National Cardiovascular Center, Jakarta, Indonesia: A Cross Section-observational Study
por: Nafrialdi, Nafrialdi, et al.
Publicado: (2023)

Multidrug Resistance-1 C3435T Polymorphism and Carbamazepine Plasma Level in Indonesian Temporal Lobe Epilepsy Patients
por: Budikayanti, Astri, et al.
Publicado: (2023)

Remimazolam and Remifentanil Use Induced Severe Respiratory Depression and Laryngeal Spasm During Intravenous Sedation and Analgesia: A Case Report
por: Xin, Zhijun, et al.
Publicado: (2023)

Osimertinib-induced Keratitis and Secondary Toxic Epidermal Necrotic Drug Eruption- A Case Report and Literature Review
por: Xu, Yunhua, et al.
Publicado: (2023)

Pharmacokinetics and Tissue Distribution of Nasal Spray of a Novel Muscarinic Receptor Blocker, 101BHG-D01, in Dogs and Rats
por: Wei, Hao, et al.
Publicado: (2022)

Challenges in the Discovery and Optimization of mGlu(2/4) Heterodimer Positive Allosteric Modulators
por: Fulton, Mark Gallant, et al.
Publicado: (2019)

Drugs in the GIST Field (Therapeutic Targets and Clinical Trial Staging)
por: Huang, Chen, et al.
Publicado: (2023)

In vivo Metabolism of Nifurtimox and the Drug-Drug Interaction Potential Including its Major Metabolites
por: Schulz, Simone I., et al.
Publicado: (2023)

Data on the thermo-fluid simulation of open-cathode fuel cell stack depending on the location of the oxidizer/cooling supply system
por: Anisimov, Evgeny, et al.
Publicado: (2020)

Air temperature and mean radiant temperature data, collected and simulated across a radiantly-heated high-bay laboratory
por: Guo, Hongshan, et al.
Publicado: (2020)

Using simulated infectious disease outbreaks to inform site selection and sample size for individually randomized vaccine trials during an ongoing epidemic
por: Madewell, Zachary J, et al.
Publicado: (2021)

Robertsonian Fusion and Centromere Repositioning Contributed to the Formation of Satellite-free Centromeres During the Evolution of Zebras
por: Cappelletti, Eleonora, et al.
Publicado: (2022)

Efficacy and Safety of Lobaplatin-TACE in the Treatment of Primary Hepatocellular Carcinoma: A Retrospective Study
por: Lu, Haohao, et al.
Publicado: (2023)

Effects of Arctigenin in Proliferation, Migration, and Invasion of Nasopharyngeal Carcinoma 5-8F Cells
por: Huang, Dongdong, et al.
Publicado: (2023)

Data based investigation of the energy metering type, billing and usage of sampled residents of Ota Community in Nigeria
por: Adekitan, Aderibigbe Israel, et al.
Publicado: (2018)

Data on energy and economic evaluation and microbial assessment of anaerobic co-digestion of fruit rind of Telfairia occidentalis (Fluted pumpkin) and poultry manure
por: Dahunsi, S.O., et al.
Publicado: (2018)

Effective inhibitors of the essential kinase PknB and their potential as anti-mycobacterial agents
por: Lougheed, Kathryn E.A., et al.
Publicado: (2011)

Serial image analysis of Mycobacterium tuberculosis colony growth reveals a persistent subpopulation in sputum during treatment of pulmonary TB
por: Barr, David A., et al.
Publicado: (2016)

Detection and characterization of drug-resistant conferring genes in Mycobacterium tuberculosis complex strains: A prospective study in two distant regions of Ghana
por: Otchere, I.D., et al.
Publicado: (2016)

Baicalein inhibits non‐small‐cell lung cancer invasion and metastasis by reducing ezrin tension in inflammation microenvironment
por: Zhang, Xiaolong, et al.
Publicado: (2020)

MET amplification results in heterogeneous responses to osimertinib in EGFR‐mutant lung cancer treated with erlotinib
por: Nishiyama, Akihiro, et al.
Publicado: (2020)

Effect of murine double‐minute 2 inhibitors in preclinical models of advanced clear cell carcinomas originating from ovaries and kidneys
por: Kawata, Yoshiko, et al.
Publicado: (2020)

Intracellular levels of reactive oxygen species correlate with ABT‐263 sensitivity in non‐small‐cell lung cancer cells
por: Ohgino, Keiko, et al.
Publicado: (2020)

Iron chelation cancer therapy using hydrophilic block copolymers conjugated with deferoxamine
por: Komoto, Kana, et al.
Publicado: (2020)

dUTPase inhibition confers susceptibility to a thymidylate synthase inhibitor in DNA‐repair‐defective human cancer cells
por: Yokogawa, Tatsushi, et al.
Publicado: (2020)

Phenotypic Plasticity Contributes to Maize Adaptation and Heterosis
por: Liu, Nannan, et al.
Publicado: (2020)

Redesigning a large school-based clinical trial in response to changes in community practice
por: Gerald, Lynn B, et al.
Publicado: (2011)

Randomized trials of alcohol-use interventions with college students and their parents: lessons from the Transitions Project
por: Fernandez, AC, et al.
Publicado: (2011)

Evaluating the safety of a rotavirus vaccine: the REST of the story
por: Heyse, Joseph F, et al.
Publicado: (2008)

Overcoming challenges in designing and implementing a phase II randomized controlled trial using a presurgical model to test a dietary intervention in prostate cancer
por: Demark-Wahnefried, Wendy, et al.
Publicado: (2008)

Rationale, challenges, and participants in a Phase II trial of a botanical product for chronic hepatitis C
por: Reddy, K Rajender, et al.
Publicado: (2012)

A point-of-care clinical trial comparing insulin administered using a sliding scale versus a weight-based regimen
por: Fiore, Louis D, et al.
Publicado: (2011)

The development and description of the comparison group in the Look AHEAD trial
Publicado: (2011)

Statistical aspects of the TNK-S2B trial of tenecteplase versus alteplase in acute ischemic stroke: an efficient, dose-adaptive, seamless phase II/III design
por: Levin, Bruce, et al.
Publicado: (2011)

Do Bayesian adaptive trials offer advantages for comparative effectiveness research? Protocol for the RE-ADAPT study
por: Connor, Jason T, et al.
Publicado: (2013)

Design and analysis considerations in the Ebola_Tx trial evaluating convalescent plasma in the treatment of Ebola virus disease in Guinea during the 2014–2015 outbreak
por: Edwards, Tansy, et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_4rhqsjq7kdk6764q5oana5n5sj