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Molecular simulations in drug delivery: Opportunities and challenges
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inferred← citeshttps://doi.org/10.1021/acs.biomac.9b00707openalex-snapshot
Tailoring the Chemical Modification of Chitosan Hydrogels to Fine-Tune the Release of a Synergistic Combination of Chemotherapeutics
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c01351openalex-snapshot
Cocrystal Formulations: Evaluation of the Impact of Excipients on Dissolution by Molecular Simulation and Experimental Approaches
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00613openalex-snapshot
Fighting Against Bacterial Lipopolysaccharide-Caused Infections through Molecular Dynamics Simulations: A Review
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01655openalex-snapshot
A Coarse-Grained MARTINI Model for Mucins
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.1c00289openalex-snapshot
Molecular-Level Examination of Amorphous Solid Dispersion Dissolution
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.3c00049openalex-snapshot
Molecular Dynamics Simulation Studies of Bile, Bile Salts, Lipid-Based Drug Formulations, and mRNA–Lipid Nanoparticles: A Review
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.3c00747openalex-snapshot
Closing the Gap between Experiment and Simulation─A Holistic Study on the Complexation of Small Interfering RNAs with Polyethylenimine
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5c00801openalex-snapshot
Pharmacoinformatics in Drug–Excipient Interactions
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.8b00151openalex-snapshot
Molecular Insights into the Effects of Media–Drug and Carrier–Drug Interactions on pH-Responsive Drug Carriers
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.3c00256openalex-snapshot
Chitosan-Coated MIL-100(Fe) as an Anticancer Drug Carrier: Theoretical and Experimental Investigation
inferred← citeshttps://doi.org/10.1021/bk-2019-1312.ch013openalex-snapshot
Computational Chemistry as a Course for Students Majoring in the Sciences
inferred← citeshttps://doi.org/10.1038/s41598-018-37900-0openalex-snapshot
Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations
inferred← citeshttps://doi.org/10.1038/s41598-021-00817-2openalex-snapshot
Improving the self-assembly of bioresponsive nanocarriers by engineering doped nanocarbons: a computational atomistic insight
inferred← citeshttps://doi.org/10.1038/s41598-021-98222-2openalex-snapshot
Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
inferred← citeshttps://doi.org/10.1038/s41598-022-09164-2openalex-snapshot
Biomolecular engineering of drugs loading in Riboflavin-targeted polymeric devices: simulation and experimental
inferred← citeshttps://doi.org/10.1038/s41598-024-53182-1openalex-snapshot
Monte Carlo simulations of spherocylinders interacting with site-dependent square-well potentials
inferred← citeshttps://doi.org/10.1039/d5ra05535kopenalex-snapshot
Multi-omics pan-cancer profiling of CDK2 and in silico identification of plant-derived inhibitors using machine learning approaches
inferred← citeshttps://doi.org/10.1063/5.0304279openalex-snapshot
Langevin dynamics modeling for mechanistic insights into ultrasound triggered drug release from gold nanoparticle conjugates
inferred← citeshttps://doi.org/10.1080/07391102.2020.1857840openalex-snapshot
Effect of ligand conjugation site on the micellization of Bio-Targeted PLGA-Based nanohybrids: A computational biology approach
inferred← citeshttps://doi.org/10.1080/09205063.2025.2450150openalex-snapshot
Molecular dynamics in pharmaceutical nanotechnology: simulating interactions and advancing applications
inferred← citeshttps://doi.org/10.1080/17460441.2025.2458666openalex-snapshot
Virtual screening: hope, hype, and the fine line in between
inferred← citeshttps://doi.org/10.1089/adt.2020.986openalex-snapshot
Applications of Molecular Dynamic Simulations in Lipid-Based Drug Delivery System
inferred← citeshttps://doi.org/10.1101/2025.07.31.668034openalex-snapshot
In-Silico Evaluation of Silk Fibroin-Conjugated Doxycycline for Sustained Drug Delivery
inferred← citeshttps://doi.org/10.1142/s021972002250024xopenalex-snapshot
The impact of simulation time in predicting binding free energies using end-point approaches
inferred← citeshttps://doi.org/10.1142/s2737416520420077openalex-snapshot
The Design of Temperature and pH-Responsive Drug Delivery System Based on Cellulose and Aminated Cellulose by Computational and Experimental Methods
inferred← citeshttps://doi.org/10.1155/2024/6810200openalex-snapshot
Integrated Gene Expression Data‐Driven Identification of Molecular Signatures, Prognostic Biomarkers, and Drug Targets for Glioblastoma
inferred← citeshttps://doi.org/10.1371/journal.pone.0341498openalex-snapshot
Uralenol, Glycyrol, and Abyssinone II as potent inhibitors of fibroblast growth factor receptor 2 from anti-cancer plants: A deep learning and molecular dynamics approach
inferred← citeshttps://doi.org/10.15446/rev.colomb.quim.v51n2.103567openalex-snapshot
Comportamiento de la amoxicilina en agua mediante métodos de solvatación implícita y explícita
inferred← citeshttps://doi.org/10.20944/preprints202404.1013.v1openalex-snapshot
Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges
inferred← citeshttps://doi.org/10.20944/preprints202404.1013.v2openalex-snapshot
Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges
inferred← citeshttps://doi.org/10.2139/ssrn.7049786openalex-snapshot
Influence of the helical cavity diameter on the loading capacity and sustained release potential of V-amylose–α-linolenic acid complexes
inferred← citeshttps://doi.org/10.2147/ijn.s298699openalex-snapshot
Boron Nitride Nanotube as an Antimicrobial Peptide Carrier: A Theoretical Insight
inferred← citeshttps://doi.org/10.2147/ijn.s313855openalex-snapshot
α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study
inferred← citeshttps://doi.org/10.2166/ws.2023.155openalex-snapshot
Molecular dynamic simulations of the desalination process through membrane technology: a review
inferred← citeshttps://doi.org/10.2174/0109298673266209231214072318openalex-snapshot
Effect of Chitosan Coating on Drug Carrier Capacity of Metal-organic Framework MIL-100(Fe) Contained Cyclophosphamide
inferred← citeshttps://doi.org/10.2174/0122113525279683231228130206openalex-snapshot
Use of Pharmacophore Modeling, 3D-atom-based QSAR, ADMET, Docking, and Molecular Dynamics Studies for the Development of Psoralen-based Derivatives as Antifungal Agents
inferred← citeshttps://doi.org/10.2174/1567201820666230410120437openalex-snapshot
Cyclophosphamide Loading and Controlled Release in MIL-100(Fe) as an Anti-breast Cancer Carrier: In vivo In vitro Study
inferred← citeshttps://doi.org/10.2174/2667387817666230907093403openalex-snapshot
Advances in Pharmacokinetic Modelling and Computational Approaches for Nanoparticles in Drug Delivery Systems
inferred← citeshttps://doi.org/10.31202/ecjse.1345238openalex-snapshot
Comparative Analysis of Mitoxantrone and Doxorubicin Interactions with Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.32469/10355/90175openalex-snapshot
Theoretical and computational modeling of rna-ligand interactions
inferred← citeshttps://doi.org/10.3389/fbioe.2024.1397804openalex-snapshot
MOFs for next-generation cancer therapeutics through a biophysical approach—a review
inferred← citeshttps://doi.org/10.3389/fmolb.2020.604770openalex-snapshot
Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery
inferred← citeshttps://doi.org/10.3390/biom16050679openalex-snapshot
Enhanced Transmembrane Delivery of Chemotherapeutic Agent Doxorubicin by Carbon Nanotubes Under Plasma Synergy: Molecular Dynamics Insights
inferred← citeshttps://doi.org/10.3390/molecules25122747openalex-snapshot
Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.3390/molecules26164920openalex-snapshot
Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
inferred← citeshttps://doi.org/10.3390/molecules28227585openalex-snapshot
Cytotoxicity Enhancement of α-Mangostin with Folate-Conjugated Chitosan Nanoparticles in MCF-7 Breast Cancer Cells
inferred← citeshttps://doi.org/10.3390/molecules29133230openalex-snapshot
Review of the Interfacial Structure and Properties of Surfactants in Petroleum Production and Geological Storage Systems from a Molecular Scale Perspective
inferred← citeshttps://doi.org/10.3390/ph14101062openalex-snapshot
Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design
inferred← citeshttps://doi.org/10.3390/pharmaceutics14081735openalex-snapshot
High Drug-Loading Nanomedicines for Tumor Chemo–Photo Combination Therapy: Advances and Perspectives
inferred← citeshttps://doi.org/10.3390/pharmaceutics14112366openalex-snapshot
Molecular Dynamics Simulation of Drug Solubilization Behavior in Surfactant and Cosolvent Injections
inferred← citeshttps://doi.org/10.35537/10915/140503openalex-snapshot
Descubrimiento de nuevos anticonvulsivos que actúan mediante interacciones con canales iónicos
inferred← citeshttps://doi.org/10.35537/10915/165420openalex-snapshot
Búsqueda de nuevos fármacos antihelmínticos basada en el análisis estructura-función de proteínas que unen ácidos grasos (FABPs) de cestodos mediante técnicas bioinformáticas y quimioinformáticas
inferred← citeshttps://doi.org/10.4155/tde-2023-0125openalex-snapshot
Are Mathematical Equations Important for Improving Drug-Delivery Devices Performances?
inferred← citeshttps://doi.org/10.70675/b6a89433z8a8bz4c1cz854ezfdd81310ea61openalex-snapshot
Molecular Simulation Study of Transport and Separation of Gas through Nanoporous Graphene Membranes
inferred← citeshttps://doi.org/10.7939/r3-k4sf-1v47openalex-snapshot
Molecular Dynamics Simulations of Glycosylated Prion Protein
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