Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.
about
Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeMechanism of the pH-Controlled Self-Assembly of Nanofibers from Peptide AmphiphilesPredicting proton titration in cationic micelle and bilayer environments.Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics.Recent development and application of constant pH molecular dynamicsConstant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Interpretation of pH-activity profiles for acid-base catalysis from molecular simulationsToward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.The Role of Electrostatic Interactions in Folding of β-ProteinspH-Responsive Self-Assembly of Polysaccharide through a Rugged Energy LandscapeAtomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids.Self-assembly and bilayer-micelle transition of fatty acids studied by replica-exchange constant pH molecular dynamics.Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation.All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.Fusing Sensor Paradigms to Acquire Chemical Information: An Integrative Role for Smart Biopolymeric Hydrogels.Introducing titratable water to all-atom molecular dynamics at constant pH.Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump.CDOCKER and λ-dynamics for prospective prediction in D₃R Grand Challenge 2.Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor.Protein flexibility and cysteine reactivity: influence of mobility on the H-bond network and effects on pKa prediction.
P2860
Q33893524-F19D217F-DF8D-4927-8B20-A7FD0F23C07BQ33951817-4B48E7C3-9B62-4EEE-BEAA-0D4F0EB5E393Q34110949-148CBB42-188E-4B0E-A9E2-369F0D1D8E46Q34195265-FEE64A53-253B-40ED-B1B2-1CCCA74864E3Q34300732-1EAE10B2-0665-4ACE-A456-0D37CAECC5EAQ35382958-0105CF99-DDA7-4ACD-A032-3A0E9268934DQ35638714-894CCCE2-3509-4926-86AB-012B17E9CD0DQ35751567-937E1517-7133-48B5-BB78-E630EDBBDFBDQ35889802-C4A4D93B-435C-40E8-8796-FD2D7F453D2DQ36420894-7A788771-2A9D-4087-A529-347E58B412ABQ36453895-1747954C-D89F-43A5-976C-5B9089C6BAE8Q37624498-C7550F02-BF15-443A-A4F4-53DD0B0A2978Q37701323-0652DB74-31D9-408E-96D4-16F686C8870FQ39317206-BB330E01-FCF6-492D-886C-9AB6B950733DQ41628681-AE5A7622-987B-4220-9B61-D6AC334D5E22Q42566399-957FD5CD-1621-4F36-B43E-C50AB887BFECQ47154372-297E1AA4-2BDD-404C-A3DE-AEB71D65B658Q47694932-1D773783-6DD3-4E10-AAA8-3F9090C00108Q48333250-586792A7-69CC-4DD1-AC03-DA8F4F0B4FA7Q51736618-1A4D2D10-8D11-457D-A6F1-14E711D66349
P2860
Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh
2012年學術文章
@zh-hant
name
Charge-leveling and proper tre ...... cular dynamics at constant pH.
@ast
Charge-leveling and proper tre ...... cular dynamics at constant pH.
@en
type
label
Charge-leveling and proper tre ...... cular dynamics at constant pH.
@ast
Charge-leveling and proper tre ...... cular dynamics at constant pH.
@en
prefLabel
Charge-leveling and proper tre ...... cular dynamics at constant pH.
@ast
Charge-leveling and proper tre ...... cular dynamics at constant pH.
@en
P2860
P356
P1476
Charge-leveling and proper tre ...... cular dynamics at constant pH.
@en
P2093
Jana K Shen
Jason A Wallace
P2860
P304
P356
10.1063/1.4766352
P407
P577
2012-11-01T00:00:00Z