4.7 Article

pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Poly (propylene imine) dendrimer: A potential nanomaterial for electrochemical application

Azeez Olayiwola Idris et al.

MATERIALS CHEMISTRY AND PHYSICS (2020)

Review Nanoscience & Nanotechnology

Key for crossing the BBB with nanoparticles: the rational design

Sonia M. Lombardo et al.

BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2020)

Review Chemistry, Multidisciplinary

Nanoparticles: Properties, applications and toxicities

Ibrahim Khan et al.

ARABIAN JOURNAL OF CHEMISTRY (2019)

Article Chemistry, Medicinal

Molecular Dynamics Simulations of PAMAM and PPI Dendrimers Using the GROMOS-Compatible 2016H66 Force Field

Mayk C. Ramos et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Polymer Science

Modeling and Simulations of Polymers: A Roadmap

Thomas E. Gartner et al.

MACROMOLECULES (2019)

Article Chemistry, Physical

Coil-Globule Transition Thermodynamics of Poly(N-isopropylacrylamide)

Maren Podewitz et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Article Physics, Multidisciplinary

Hydrodynamics of Diffusion in Lipid Membrane Simulations

Martin Voegele et al.

PHYSICAL REVIEW LETTERS (2018)

Review Nanoscience & Nanotechnology

Review on nanoparticles and nanostructured materials: history, sources, toxicity and regulations

Jaison Jeevanandam et al.

BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2018)

Article Chemistry, Physical

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Martin Stroet et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Proceedings Paper Computer Science, Software Engineering

To Preserve or Not to Preserve Invalid Solutions in Search-Based Software Engineering: A Case Study in Software Product Lines

Jianmei Guo et al.

PROCEEDINGS 2018 IEEE/ACM 40TH INTERNATIONAL CONFERENCE ON SOFTWARE ENGINEERING (ICSE) (2018)

Article Biochemistry & Molecular Biology

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Michael R. Shirts et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2017)

Review Pharmacology & Pharmacy

PEGylation as a strategy for improving nanoparticle-based drug and gene delivery

Jung Soo Suk et al.

ADVANCED DRUG DELIVERY REVIEWS (2016)

Review Chemistry, Multidisciplinary

A review on comparative study of PPI and PAMAM dendrimers

Daljeet Kaur et al.

JOURNAL OF NANOPARTICLE RESEARCH (2016)

Article Chemistry, Physical

Direct Phase Equilibrium Simulations of NIPAM Oligomers in Water

Vitalie Botan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Review Chemistry, Multidisciplinary

Surface-Engineered Dendrimers in Gene Delivery

Jiepin Yang et al.

CHEMICAL REVIEWS (2015)

Article Biochemistry & Molecular Biology

Molecular dynamics simulations of large macromolecular complexes

Juan R. Perilla et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2015)

Article Biochemical Research Methods

Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer

Reinaldo G. Bellini et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2015)

Article Biochemistry & Molecular Biology

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

Katarzyna B. Koziara et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)

Review Polymer Science

Dendrimer as nanocarrier for drug delivery

Prashant Kesharwani et al.

PROGRESS IN POLYMER SCIENCE (2014)

Article Chemistry, Medicinal

LAMBADA and InflateGRO2: Efficient Membrane Alignment and Insertion of Membrane Proteins for Molecular Dynamics Simulations

Thomas H. Schmidt et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Multidisciplinary

New functionalities in the GROMOS biomolecular simulation software

Anna-Pitschna E. Kunz et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

Cellulose-Builder: A toolkit for building crystalline structures of cellulose

Thiago C. F. Gomes et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Review Chemistry, Multidisciplinary

Design of biocompatible dendrimers for cancer diagnosis and therapy: current status and future perspectives

Yiyun Cheng et al.

CHEMICAL SOCIETY REVIEWS (2011)

Article Chemistry, Physical

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

Alpeshkumar K. Malde et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

GROMOS plus plus Software for the Analysis of Biomolecular Simulation Trajectories

Andreas P. Eichenberger et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Janus-type dendrimer-like poly(ethylene oxide)s

Xiaoshuang Feng et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Chemistry, Multidisciplinary

MKTOP: a program for automatic construction of molecular topologies

Andre A. S. T. Ribeiro et al.

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2008)

Article Materials Science, Multidisciplinary

GBstudio: a builder software on periodic models of CSL boundaries for molecular simulation

Hiroshi Ogawa

MATERIALS TRANSACTIONS (2006)

Review Chemistry, Multidisciplinary

The Amber biomolecular simulation programs

DA Case et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Review Polymer Science

Hyperbranched polymers: from synthesis to applications

C Gao et al.

PROGRESS IN POLYMER SCIENCE (2004)

Article Polymer Science

Structure of PAMAM dendrimers:: Generations 1 through 11

PK Maiti et al.

MACROMOLECULES (2004)

Article Biochemical Research Methods

PRODRG:: a tool for high-throughput crystallography of protein-ligand complexes

AW Schüttelkopf et al.

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2004)

Review Polymer Science

Hyperbranched polymers: a promising new class of materials

M Jikei et al.

PROGRESS IN POLYMER SCIENCE (2001)

Review Biotechnology & Applied Microbiology

Dendrimers: a review of their appeal and applications

GM Dykes

JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY (2001)

Article Chemistry, Multidisciplinary

Stochastic generator of chemical structure. 4. Building polymeric systems with specified properties

JL Faulon

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)