Two decades of Martini: Better beads, broader scope
The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …
been around for nearly two decades. Originally developed for lipid‐based systems by the …
Pragmatic coarse-graining of proteins: models and applications
The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …
proteins with other molecules are often difficult to assess by experimental techniques …
The martini model in materials science
The Martini model, a coarse‐grained force field initially developed with biomolecular
simulations in mind, has found an increasing number of applications in the field of soft …
simulations in mind, has found an increasing number of applications in the field of soft …
Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials
Molecular dynamics simulations play an increasingly important role in the rational design of
(nano)-materials and in the study of biomacromolecules. However, generating input files …
(nano)-materials and in the study of biomacromolecules. However, generating input files …
Bartender: Martini 3 Bonded Terms via Quantum Mechanics-Based Molecular Dynamics
Coarse-grained (CG) molecular dynamics (MD) simulations have grown in applicability over
the years. The recently released version of the Martini CG force field (Martini 3) has been …
the years. The recently released version of the Martini CG force field (Martini 3) has been …
[HTML][HTML] Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling
Despite tremendous efforts, the exact structure of SARS-CoV-2 and related
betacoronaviruses remains elusive. SARS-CoV-2 envelope is a key structural component of …
betacoronaviruses remains elusive. SARS-CoV-2 envelope is a key structural component of …
Molecular dynamics simulations for rationalizing polymer bioconjugation strategies: Challenges, recent developments, and future opportunities
J Kehrein, C Sotriffer - ACS Biomaterials Science & Engineering, 2023 - ACS Publications
The covalent modification of proteins with polymers is a well-established method for
improving the pharmacokinetic properties of therapeutically valuable biologics. The …
improving the pharmacokinetic properties of therapeutically valuable biologics. The …
Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
pH-sensitive lipids represent a class of lipids that can be protonated and destabilized in
acidic environments, as they become positively charged in response to low-pH conditions …
acidic environments, as they become positively charged in response to low-pH conditions …
[HTML][HTML] Modulating albumin-mediated transport of peptide-drug conjugates for antigen-specific Treg induction
The therapeutic potential of antigen-specific regulatory T cells (Treg) has been extensively
explored, leading to the development of several tolerogenic vaccines. Dexamethasone …
explored, leading to the development of several tolerogenic vaccines. Dexamethasone …
Anti-GPC3 antibody and cell-penetrating peptide CPP44 dual-ligand modified liposomes for targeted delivery of arsenic trioxide in the treatment of hepatocellular …
C Lin, J Sun, Y Yang, X Pan, Y Sun, B Sun… - Journal of Drug …, 2025 - Taylor & Francis
Arsenic trioxide (ATO), the active ingredient in Chinese arsenic, effectively inhibits
hepatocellular carcinoma (HCC) cell growth, but its clinical application is limited by the lack …
hepatocellular carcinoma (HCC) cell growth, but its clinical application is limited by the lack …