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DERIVATION OF FORCE-FIELDS FOR MOLECULAR MECHANICS AND DYNAMICS FROM ABINITIO ENERGY SURFACES
被引:630
作者
:
MAPLE, JR
论文数:
0
引用数:
0
h-index:
0
MAPLE, JR
DINUR, U
论文数:
0
引用数:
0
h-index:
0
DINUR, U
HAGLER, AT
论文数:
0
引用数:
0
h-index:
0
HAGLER, AT
机构
:
来源
:
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
|
1988年
/ 85卷
/ 15期
关键词
:
D O I
:
10.1073/pnas.85.15.5350
中图分类号
:
O [数理科学和化学];
P [天文学、地球科学];
Q [生物科学];
N [自然科学总论];
学科分类号
:
07 ;
0710 ;
09 ;
摘要
:
引用
收藏
页码:5350 / 5354
页数:5
相关论文
共 48 条
[1]
CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS
[J].
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,DEPT CHEM,ATHENS,GA 30602
UNIV GEORGIA,DEPT CHEM,ATHENS,GA 30602
ALLINGER, NL
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(25)
:8127
-8134
[2]
MOLECULAR MECHANICS SIMULATION OF PROTEIN LIGAND INTERACTIONS - BINDING OF THYROID-HORMONE ANALOGS TO PRE-ALBUMIN
[J].
BLANEY, JM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
BLANEY, JM
;
WEINER, PK
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
WEINER, PK
;
DEARING, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
DEARING, A
;
KOLLMAN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
KOLLMAN, PA
;
JORGENSEN, EC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
JORGENSEN, EC
;
OATLEY, SJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
OATLEY, SJ
;
BURRIDGE, JM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
BURRIDGE, JM
;
BLAKE, CCF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
BLAKE, CCF
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1982,
104
(23)
:6424
-6434
[3]
APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES
[J].
BLOM, CE
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
BLOM, CE
;
OTTO, LP
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
OTTO, LP
;
ALTONA, C
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
ALTONA, C
.
MOLECULAR PHYSICS,
1976,
32
(04)
:1137
-1149
[4]
APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES
[J].
BLOM, CE
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
BLOM, CE
;
ALTONA, C
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
ALTONA, C
.
MOLECULAR PHYSICS,
1977,
34
(01)
:177
-192
[5]
AN ABINITIO STUDY OF THE HARMONIC AND ANHARMONIC-FORCE FIELD AND FUNDAMENTAL VIBRATIONAL FREQUENCIES OF PERFORMIC ACID
[J].
BOCK, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
BOCK, CW
;
TRACHTMAN, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
TRACHTMAN, M
;
GEORGE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
GEORGE, P
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1980,
84
(01)
:256
-271
[6]
ABINITIO STUDY OF THE IN-PLANE HARMONIC FORCE-FIELD AND FREQUENCIES OF CIS-GLYOXAL AND TRANS-GLYOXAL
[J].
BOCK, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
BOCK, CW
;
GEORGE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
GEORGE, P
;
TRACHTMAN, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
TRACHTMAN, M
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1979,
78
(02)
:248
-256
[7]
CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
BROOKS, BR
;
BRUCCOLERI, RE
论文数:
0
引用数:
0
h-index:
0
BRUCCOLERI, RE
;
OLAFSON, BD
论文数:
0
引用数:
0
h-index:
0
OLAFSON, BD
;
STATES, DJ
论文数:
0
引用数:
0
h-index:
0
STATES, DJ
;
SWAMINATHAN, S
论文数:
0
引用数:
0
h-index:
0
SWAMINATHAN, S
;
KARPLUS, M
论文数:
0
引用数:
0
h-index:
0
KARPLUS, M
.
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1983,
4
(02)
:187
-217
[8]
CSASZAR P, 1986, J MOL STRUC-THEOCHEM, V29, P323, DOI 10.1016/0166-1280(86)80146-4
[9]
CRYSTAL PACKING, HYDROGEN-BONDING, AND THE EFFECT OF CRYSTAL FORCES ON MOLECULAR-CONFORMATION
[J].
DAUBER, P
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
DAUBER, P
;
HAGLER, AT
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
HAGLER, AT
.
ACCOUNTS OF CHEMICAL RESEARCH,
1980,
13
(04)
:105
-112
[10]
CONSISTENT FORCE FIELD CALCULATIONS .3. VIBRATIONS, CONFORMATIONS, AND HEATS OF HYDROGENATION OF NONCONJUGATED OLEFINS
[J].
ERMER, O
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
ERMER, O
;
LIFSON, S
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
LIFSON, S
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1973,
95
(13)
:4121
-4132
←
1
2
3
4
5
→
共 48 条
[1]
CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS
[J].
ALLINGER, NL
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,DEPT CHEM,ATHENS,GA 30602
UNIV GEORGIA,DEPT CHEM,ATHENS,GA 30602
ALLINGER, NL
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(25)
:8127
-8134
[2]
MOLECULAR MECHANICS SIMULATION OF PROTEIN LIGAND INTERACTIONS - BINDING OF THYROID-HORMONE ANALOGS TO PRE-ALBUMIN
[J].
BLANEY, JM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
BLANEY, JM
;
WEINER, PK
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
WEINER, PK
;
DEARING, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
DEARING, A
;
KOLLMAN, PA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
KOLLMAN, PA
;
JORGENSEN, EC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
JORGENSEN, EC
;
OATLEY, SJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
OATLEY, SJ
;
BURRIDGE, JM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
BURRIDGE, JM
;
BLAKE, CCF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
BLAKE, CCF
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1982,
104
(23)
:6424
-6434
[3]
APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES
[J].
BLOM, CE
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
BLOM, CE
;
OTTO, LP
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
OTTO, LP
;
ALTONA, C
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS
ALTONA, C
.
MOLECULAR PHYSICS,
1976,
32
(04)
:1137
-1149
[4]
APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES
[J].
BLOM, CE
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
BLOM, CE
;
ALTONA, C
论文数:
0
引用数:
0
h-index:
0
机构:
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
STATE UNIV LEIDEN,GORLAEUS LABS,DEPT ORGAN CHEM,LEIDEN,NETHERLANDS
ALTONA, C
.
MOLECULAR PHYSICS,
1977,
34
(01)
:177
-192
[5]
AN ABINITIO STUDY OF THE HARMONIC AND ANHARMONIC-FORCE FIELD AND FUNDAMENTAL VIBRATIONAL FREQUENCIES OF PERFORMIC ACID
[J].
BOCK, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
BOCK, CW
;
TRACHTMAN, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
TRACHTMAN, M
;
GEORGE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147
GEORGE, P
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1980,
84
(01)
:256
-271
[6]
ABINITIO STUDY OF THE IN-PLANE HARMONIC FORCE-FIELD AND FREQUENCIES OF CIS-GLYOXAL AND TRANS-GLYOXAL
[J].
BOCK, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
BOCK, CW
;
GEORGE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
GEORGE, P
;
TRACHTMAN, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174
TRACHTMAN, M
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1979,
78
(02)
:248
-256
[7]
CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
BROOKS, BR
;
BRUCCOLERI, RE
论文数:
0
引用数:
0
h-index:
0
BRUCCOLERI, RE
;
OLAFSON, BD
论文数:
0
引用数:
0
h-index:
0
OLAFSON, BD
;
STATES, DJ
论文数:
0
引用数:
0
h-index:
0
STATES, DJ
;
SWAMINATHAN, S
论文数:
0
引用数:
0
h-index:
0
SWAMINATHAN, S
;
KARPLUS, M
论文数:
0
引用数:
0
h-index:
0
KARPLUS, M
.
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1983,
4
(02)
:187
-217
[8]
CSASZAR P, 1986, J MOL STRUC-THEOCHEM, V29, P323, DOI 10.1016/0166-1280(86)80146-4
[9]
CRYSTAL PACKING, HYDROGEN-BONDING, AND THE EFFECT OF CRYSTAL FORCES ON MOLECULAR-CONFORMATION
[J].
DAUBER, P
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
DAUBER, P
;
HAGLER, AT
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOT 76100,ISRAEL
HAGLER, AT
.
ACCOUNTS OF CHEMICAL RESEARCH,
1980,
13
(04)
:105
-112
[10]
CONSISTENT FORCE FIELD CALCULATIONS .3. VIBRATIONS, CONFORMATIONS, AND HEATS OF HYDROGENATION OF NONCONJUGATED OLEFINS
[J].
ERMER, O
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
ERMER, O
;
LIFSON, S
论文数:
0
引用数:
0
h-index:
0
机构:
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
WEIZMANN INST SCI,DEPT CHEM PHYS,REHOVOTH,ISRAEL
LIFSON, S
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1973,
95
(13)
:4121
-4132
←
1
2
3
4
5
→